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_nu2-f61b1efa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((..((((...))))..((.((.(((.............)))..)).))........)))))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 43, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 23, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 22, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((..((((...))))..((.((.(((.............)))..)).))........)))))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 43, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 23, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 22, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((..((((...))))..((.((.(((.............)))..)).))........)))))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 43, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 23, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 22, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((..((((...))))..((.((.(((.............)))..)).))........)))))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 43, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 23, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 22, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((..((((...))))..((.((.(((.............)))..)).))........)))))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 43, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 23, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 22, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((..((((...))))..((.((.(((.............)))..)).))........)))))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 43, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 23, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 22, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((..((((...))))..((.((.(((.............)))..)).))........)))))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 43, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 23, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 22, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((..((((...))))..((.((.(((.............)))..)).))........)))))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 43, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 23, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 22, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((..((((...))))..((.((.(((.............)))..)).))........)))))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 43, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 23, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 22, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-f61b1efa/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCGAAGAUUGUCACAAUUCGUAUCAGCCCGUCACACACCAUGGCAAGAGACUCCAACCGUCGGAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 85 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((....)).))....(((((..((((...))))..((.((.(((.............)))..)).))........)))))._ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 43, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 23, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 22, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 19, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 83 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -336.698052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.698052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.698052 (E_RNA) where: Base-Base interactions energy: -5.602 where: short stacking energy: -5.602 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: -336.698052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.698052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.698052 (E_RNA) where: Base-Base interactions energy: -5.602 where: short stacking energy: -5.602 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: -336.698052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.698052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.698052 (E_RNA) where: Base-Base interactions energy: -5.602 where: short stacking energy: -5.602 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: -336.698052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.698052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.698052 (E_RNA) where: Base-Base interactions energy: -5.602 where: short stacking energy: -5.602 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: -336.698052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.698052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.698052 (E_RNA) where: Base-Base interactions energy: -5.602 where: short stacking energy: -5.602 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: -336.698052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.698052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.698052 (E_RNA) where: Base-Base interactions energy: -5.602 where: short stacking energy: -5.602 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: -336.698052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.698052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.698052 (E_RNA) where: Base-Base interactions energy: -5.602 where: short stacking energy: -5.602 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: -336.698052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.698052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.698052 (E_RNA) where: Base-Base interactions energy: -5.602 where: short stacking energy: -5.602 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: -336.698052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.698052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.698052 (E_RNA) where: Base-Base interactions energy: -5.602 where: short stacking energy: -5.602 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: -336.698052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.698052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.698052 (E_RNA) where: Base-Base interactions energy: -5.602 where: short stacking energy: -5.602 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: -436.901368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.901368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.901368 (E_RNA) where: Base-Base interactions energy: -183.890 where: short stacking energy: -180.070 Base-Backbone interact. energy: -0.227 local terms energy: -252.784439 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -437.430795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.430795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.430795 (E_RNA) where: Base-Base interactions energy: -208.712 where: short stacking energy: -150.203 Base-Backbone interact. energy: -0.262 local terms energy: -219.457479 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -56.319 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -26.833 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: 2 Temperature: 1.000000 Total energy: -416.711183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.711183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.311183 (E_RNA) where: Base-Base interactions energy: -180.181 where: short stacking energy: -145.277 Base-Backbone interact. energy: -0.526 local terms energy: -230.604128 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -55.775 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -26.142 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -359.360638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.360638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.360638 (E_RNA) where: Base-Base interactions energy: -155.698 where: short stacking energy: -153.385 Base-Backbone interact. energy: -1.348 local terms energy: -202.314787 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -361.765342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.765342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.765342 (E_RNA) where: Base-Base interactions energy: -144.419 where: short stacking energy: -132.969 Base-Backbone interact. energy: -0.501 local terms energy: -216.844910 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -33.945 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: -346.028316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.028316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.028316 (E_RNA) where: Base-Base interactions energy: -155.548 where: short stacking energy: -117.970 Base-Backbone interact. energy: 0.710 local terms energy: -191.189953 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -8.914 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: -345.675685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.675685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.675685 (E_RNA) where: Base-Base interactions energy: -27.972 where: short stacking energy: -27.972 Base-Backbone interact. energy: -0.000 local terms energy: -317.703267 where: bonds (distance) C4'-P energy: -71.668 bonds (distance) P-C4' energy: -75.475 flat angles C4'-P-C4' energy: -62.253 flat angles P-C4'-P energy: -70.046 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -350.434841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.434841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.434841 (E_RNA) where: Base-Base interactions energy: -29.672 where: short stacking energy: -29.672 Base-Backbone interact. energy: -0.000 local terms energy: -320.762724 where: bonds (distance) C4'-P energy: -75.579 bonds (distance) P-C4' energy: -74.798 flat angles C4'-P-C4' energy: -61.779 flat angles P-C4'-P energy: -70.232 tors. eta vs tors. theta energy: -38.375 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: -349.713643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.713643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.713643 (E_RNA) where: Base-Base interactions energy: -29.703 where: short stacking energy: -29.703 Base-Backbone interact. energy: -0.000 local terms energy: -320.010068 where: bonds (distance) C4'-P energy: -75.579 bonds (distance) P-C4' energy: -74.277 flat angles C4'-P-C4' energy: -61.813 flat angles P-C4'-P energy: -70.098 tors. eta vs tors. theta energy: -38.244 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: -341.951974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.951974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.951974 (E_RNA) where: Base-Base interactions energy: -36.976 where: short stacking energy: -36.976 Base-Backbone interact. energy: -0.000 local terms energy: -304.975831 where: bonds (distance) C4'-P energy: -71.340 bonds (distance) P-C4' energy: -65.780 flat angles C4'-P-C4' energy: -61.650 flat angles P-C4'-P energy: -67.042 tors. eta vs tors. theta energy: -39.163 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: -497.805595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.805595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.805595 (E_RNA) where: Base-Base interactions energy: -244.736 where: short stacking energy: -190.803 Base-Backbone interact. energy: -1.323 local terms energy: -251.747185 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -60.332 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -49.272 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -481.704668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.704668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.704668 (E_RNA) where: Base-Base interactions energy: -225.004 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.894 local terms energy: -237.806373 where: bonds (distance) C4'-P energy: -54.842 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -461.737152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.737152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.337152 (E_RNA) where: Base-Base interactions energy: -242.792 where: short stacking energy: -159.932 Base-Backbone interact. energy: -1.114 local terms energy: -203.431492 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -460.367387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.367387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.567387 (E_RNA) where: Base-Base interactions energy: -231.528 where: short stacking energy: -138.011 Base-Backbone interact. energy: -1.471 local terms energy: -207.568565 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -23.377 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -348.350415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.350415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.350415 (E_RNA) where: Base-Base interactions energy: -161.882 where: short stacking energy: -121.223 Base-Backbone interact. energy: -0.582 local terms energy: -185.886619 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -22.153 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: 3 Temperature: 1.150000 Total energy: -433.881073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.881073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.281073 (E_RNA) where: Base-Base interactions energy: -215.960 where: short stacking energy: -118.705 Base-Backbone interact. energy: -1.151 local terms energy: -177.170003 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -13.223 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -430.124899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.124899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.924899 (E_RNA) where: Base-Base interactions energy: -207.217 where: short stacking energy: -122.732 Base-Backbone interact. energy: 0.484 local terms energy: -180.191158 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -17.123 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -366.479632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.479632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.079632 (E_RNA) where: Base-Base interactions energy: -166.767 where: short stacking energy: -79.453 Base-Backbone interact. energy: -1.495 local terms energy: -156.816918 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: 10.618 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -353.258761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.258761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.058761 (E_RNA) where: Base-Base interactions energy: -154.593 where: short stacking energy: -91.766 Base-Backbone interact. energy: -0.918 local terms energy: -163.547564 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -7.551 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -337.217994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.217994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.417994 (E_RNA) where: Base-Base interactions energy: -138.264 where: short stacking energy: -75.033 Base-Backbone interact. energy: 0.339 local terms energy: -152.492576 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -3.294 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -583.972741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.972741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.972741 (E_RNA) where: Base-Base interactions energy: -334.446 where: short stacking energy: -211.262 Base-Backbone interact. energy: -1.082 local terms energy: -248.444640 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -60.839 flat angles C4'-P-C4' energy: -58.177 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.122 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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -526.246698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.246698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.246698 (E_RNA) where: Base-Base interactions energy: -261.312 where: short stacking energy: -180.435 Base-Backbone interact. energy: -0.383 local terms energy: -246.550803 where: bonds (distance) C4'-P energy: -58.379 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -573.838179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.838179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.438179 (E_RNA) where: Base-Base interactions energy: -292.251 where: short stacking energy: -183.973 Base-Backbone interact. energy: -0.628 local terms energy: -239.558461 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -52.378 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -489.206494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.206494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.406494 (E_RNA) where: Base-Base interactions energy: -244.865 where: short stacking energy: -141.010 Base-Backbone interact. energy: 0.423 local terms energy: -215.963868 where: bonds (distance) C4'-P energy: -55.594 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -34.089 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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -559.771176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.771176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.371176 (E_RNA) where: Base-Base interactions energy: -320.062 where: short stacking energy: -118.436 Base-Backbone interact. energy: 1.870 local terms energy: -191.178745 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -61.384 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -4.915 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -325.825266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.825266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.825266 (E_RNA) where: Base-Base interactions energy: -125.333 where: short stacking energy: -97.408 Base-Backbone interact. energy: 0.903 local terms energy: -201.395315 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -445.550668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.550668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.550668 (E_RNA) where: Base-Base interactions energy: -208.909 where: short stacking energy: -119.377 Base-Backbone interact. energy: -0.440 local terms energy: -191.201501 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -12.272 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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -420.834311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.834311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.834311 (E_RNA) where: Base-Base interactions energy: -198.364 where: short stacking energy: -93.044 Base-Backbone interact. energy: 1.891 local terms energy: -161.362153 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: 1.826 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -364.059013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.059013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.259013 (E_RNA) where: Base-Base interactions energy: -153.767 where: short stacking energy: -89.657 Base-Backbone interact. energy: -1.094 local terms energy: -171.398852 where: bonds (distance) C4'-P energy: -53.791 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -2.156 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -349.220643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.220643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.420643 (E_RNA) where: Base-Base interactions energy: -155.499 where: short stacking energy: -66.995 Base-Backbone interact. energy: 2.098 local terms energy: -149.019231 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: 10.993 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -594.770279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.770279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.770279 (E_RNA) where: Base-Base interactions energy: -330.518 where: short stacking energy: -218.258 Base-Backbone interact. energy: -2.493 local terms energy: -261.759682 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -60.952 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -51.546 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -655.049210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.049210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.249210 (E_RNA) where: Base-Base interactions energy: -386.033 where: short stacking energy: -168.588 Base-Backbone interact. energy: -1.221 local terms energy: -229.995845 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -504.733570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.733570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.733570 (E_RNA) where: Base-Base interactions energy: -269.012 where: short stacking energy: -158.911 Base-Backbone interact. energy: -0.815 local terms energy: -216.906812 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -600.914148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.914148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.114148 (E_RNA) where: Base-Base interactions energy: -330.761 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.791 local terms energy: -213.561954 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -57.235 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -28.877 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: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -437.431152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.431152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.631152 (E_RNA) where: Base-Base interactions energy: -218.634 where: short stacking energy: -135.759 Base-Backbone interact. energy: -0.927 local terms energy: -180.070001 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -26.695 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: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -479.335155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.335155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.535155 (E_RNA) where: Base-Base interactions energy: -242.334 where: short stacking energy: -143.885 Base-Backbone interact. energy: -1.876 local terms energy: -188.325290 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -11.272 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: 5 Temperature: 1.200000 Total energy: -330.475035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.475035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.075035 (E_RNA) where: Base-Base interactions energy: -130.949 where: short stacking energy: -67.733 Base-Backbone interact. energy: 0.196 local terms energy: -185.322914 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -4.783 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -432.166566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.166566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.766566 (E_RNA) where: Base-Base interactions energy: -209.666 where: short stacking energy: -114.645 Base-Backbone interact. energy: -0.974 local terms energy: -171.126459 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -22.164 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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -451.569818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.569818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.969818 (E_RNA) where: Base-Base interactions energy: -208.496 where: short stacking energy: -92.418 Base-Backbone interact. energy: -1.383 local terms energy: -166.091250 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -454.096339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.096339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.096339 (E_RNA) where: Base-Base interactions energy: -218.958 where: short stacking energy: -87.303 Base-Backbone interact. energy: -1.212 local terms energy: -143.926323 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -2.868 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -707.357998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.357998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.357998 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -204.447 Base-Backbone interact. energy: -1.822 local terms energy: -255.198161 where: bonds (distance) C4'-P energy: -58.270 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -62.348 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -50.444 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -583.303950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.303950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.303950 (E_RNA) where: Base-Base interactions energy: -327.675 where: short stacking energy: -204.168 Base-Backbone interact. energy: 0.672 local terms energy: -256.301204 where: bonds (distance) C4'-P energy: -58.820 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -55.537 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: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -681.348332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.348332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.148332 (E_RNA) where: Base-Base interactions energy: -398.367 where: short stacking energy: -189.353 Base-Backbone interact. energy: -0.277 local terms energy: -230.504348 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -63.442 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -38.740 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: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -490.142916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.142916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.942916 (E_RNA) where: Base-Base interactions energy: -246.188 where: short stacking energy: -141.116 Base-Backbone interact. energy: -0.949 local terms energy: -226.805500 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -60.817 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -517.818405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.818405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.618405 (E_RNA) where: Base-Base interactions energy: -265.094 where: short stacking energy: -141.965 Base-Backbone interact. energy: 2.305 local terms energy: -211.829213 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -426.006263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.006263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.206263 (E_RNA) where: Base-Base interactions energy: -194.545 where: short stacking energy: -102.240 Base-Backbone interact. energy: -0.917 local terms energy: -192.743502 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -60.716 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -11.725 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -449.929721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.929721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.729721 (E_RNA) where: Base-Base interactions energy: -215.323 where: short stacking energy: -112.310 Base-Backbone interact. energy: -1.552 local terms energy: -171.854438 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -14.378 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: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -364.681925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.681925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.681925 (E_RNA) where: Base-Base interactions energy: -156.509 where: short stacking energy: -78.664 Base-Backbone interact. energy: 1.064 local terms energy: -164.236588 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -3.194 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -532.236735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.236735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.236735 (E_RNA) where: Base-Base interactions energy: -259.515 where: short stacking energy: -110.667 Base-Backbone interact. energy: -1.385 local terms energy: -172.336355 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -19.377 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: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -564.422058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.422058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.622058 (E_RNA) where: Base-Base interactions energy: -283.678 where: short stacking energy: -102.802 Base-Backbone interact. energy: 2.187 local terms energy: -173.130594 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -15.064 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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -734.351098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.351098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.551098 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -208.802 Base-Backbone interact. energy: -2.142 local terms energy: -260.860328 where: bonds (distance) C4'-P energy: -62.841 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -50.958 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: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -729.111757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.111757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.111757 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -200.477 Base-Backbone interact. energy: -0.367 local terms energy: -247.489416 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -42.477 tors. eta vs tors. theta energy: -41.287 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -613.423232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.423232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.823232 (E_RNA) where: Base-Base interactions energy: -338.795 where: short stacking energy: -213.524 Base-Backbone interact. energy: 0.302 local terms energy: -262.330484 where: bonds (distance) C4'-P energy: -53.984 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -62.877 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: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -559.994733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.994733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.594733 (E_RNA) where: Base-Base interactions energy: -282.885 where: short stacking energy: -164.062 Base-Backbone interact. energy: -1.472 local terms energy: -225.237730 where: bonds (distance) C4'-P energy: -55.433 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -31.521 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: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -446.799954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.799954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.599954 (E_RNA) where: Base-Base interactions energy: -219.204 where: short stacking energy: -120.957 Base-Backbone interact. energy: -0.433 local terms energy: -210.963189 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -24.723 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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -505.080744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.080744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.080744 (E_RNA) where: Base-Base interactions energy: -253.873 where: short stacking energy: -98.555 Base-Backbone interact. energy: 0.370 local terms energy: -170.578072 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -55.270 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -6.136 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: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -420.920432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.920432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.320432 (E_RNA) where: Base-Base interactions energy: -197.707 where: short stacking energy: -125.450 Base-Backbone interact. energy: -0.703 local terms energy: -182.911208 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -20.064 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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -598.227053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.227053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.827053 (E_RNA) where: Base-Base interactions energy: -308.000 where: short stacking energy: -120.151 Base-Backbone interact. energy: 1.236 local terms energy: -187.063596 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -409.176976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.176976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.776976 (E_RNA) where: Base-Base interactions energy: -181.018 where: short stacking energy: -106.284 Base-Backbone interact. energy: 1.676 local terms energy: -179.435010 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -56.693 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -14.049 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: 7 Temperature: 1.350000 Total energy: -625.701629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.701629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.901629 (E_RNA) where: Base-Base interactions energy: -331.867 where: short stacking energy: -132.475 Base-Backbone interact. energy: 0.619 local terms energy: -184.654506 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -33.377 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -748.017411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.017411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.217411 (E_RNA) where: Base-Base interactions energy: -451.443 where: short stacking energy: -211.256 Base-Backbone interact. energy: -0.101 local terms energy: -258.673513 where: bonds (distance) C4'-P energy: -55.089 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -44.200 tors. eta vs tors. theta energy: -52.459 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: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -731.573544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.573544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.373544 (E_RNA) where: Base-Base interactions energy: -430.131 where: short stacking energy: -200.736 Base-Backbone interact. energy: -1.867 local terms energy: -238.375553 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -48.107 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: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -649.860772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.860772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.460772 (E_RNA) where: Base-Base interactions energy: -380.364 where: short stacking energy: -179.172 Base-Backbone interact. energy: -1.013 local terms energy: -218.083590 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -40.166 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -630.906188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.906188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.506188 (E_RNA) where: Base-Base interactions energy: -347.290 where: short stacking energy: -168.299 Base-Backbone interact. energy: -1.585 local terms energy: -240.631889 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -59.397 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -35.670 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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -591.684171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.684171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.884171 (E_RNA) where: Base-Base interactions energy: -278.493 where: short stacking energy: -121.324 Base-Backbone interact. energy: -0.652 local terms energy: -220.739561 where: bonds (distance) C4'-P energy: -59.285 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -438.103548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.103548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.703548 (E_RNA) where: Base-Base interactions energy: -226.484 where: short stacking energy: -135.010 Base-Backbone interact. energy: 0.491 local terms energy: -188.711168 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -671.118874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.118874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.918874 (E_RNA) where: Base-Base interactions energy: -365.847 where: short stacking energy: -132.093 Base-Backbone interact. energy: -0.513 local terms energy: -171.559090 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -409.511053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.511053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.911053 (E_RNA) where: Base-Base interactions energy: -181.979 where: short stacking energy: -76.291 Base-Backbone interact. energy: 3.290 local terms energy: -173.222844 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: 3.492 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -681.761427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.761427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.361427 (E_RNA) where: Base-Base interactions energy: -358.996 where: short stacking energy: -142.026 Base-Backbone interact. energy: 0.176 local terms energy: -209.541523 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -36.785 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: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -318.672710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.672710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.872710 (E_RNA) where: Base-Base interactions energy: -121.888 where: short stacking energy: -66.339 Base-Backbone interact. energy: 1.412 local terms energy: -160.396736 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -1.945 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -735.209915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.209915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.609915 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -214.633 Base-Backbone interact. energy: -1.362 local terms energy: -255.770995 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -62.182 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -53.921 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: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -764.860617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.860617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.660617 (E_RNA) where: Base-Base interactions energy: -452.616 where: short stacking energy: -206.826 Base-Backbone interact. energy: -0.492 local terms energy: -250.552708 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -65.268 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -46.773 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: 3, replica: 8 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -697.932889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.932889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.132889 (E_RNA) where: Base-Base interactions energy: -409.202 where: short stacking energy: -187.673 Base-Backbone interact. energy: 0.631 local terms energy: -233.561401 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -43.371 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: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -621.699671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.699671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.899671 (E_RNA) where: Base-Base interactions energy: -318.619 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.430 local terms energy: -219.850588 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -587.445443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.445443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.045443 (E_RNA) where: Base-Base interactions energy: -340.290 where: short stacking energy: -158.598 Base-Backbone interact. energy: 1.590 local terms energy: -207.345650 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -27.510 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: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -738.596391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.596391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.596391 (E_RNA) where: Base-Base interactions energy: -408.435 where: short stacking energy: -168.898 Base-Backbone interact. energy: 0.803 local terms energy: -195.964005 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -26.779 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: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -397.175405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.175405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.775405 (E_RNA) where: Base-Base interactions energy: -201.126 where: short stacking energy: -117.726 Base-Backbone interact. energy: 2.431 local terms energy: -175.080864 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -6.336 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: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -723.163005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.163005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.563005 (E_RNA) where: Base-Base interactions energy: -373.455 where: short stacking energy: -139.723 Base-Backbone interact. energy: -2.452 local terms energy: -226.656249 where: bonds (distance) C4'-P energy: -56.673 bonds (distance) P-C4' energy: -55.665 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -28.023 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: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -398.241459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.241459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.441459 (E_RNA) where: Base-Base interactions energy: -198.924 where: short stacking energy: -106.372 Base-Backbone interact. energy: 1.276 local terms energy: -153.793074 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -8.280 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: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -364.649682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.049682 (E_RNA) where: Base-Base interactions energy: -180.515 where: short stacking energy: -63.734 Base-Backbone interact. energy: -1.466 local terms energy: -125.068327 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: 22.626 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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -753.736253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.736253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.936253 (E_RNA) where: Base-Base interactions energy: -453.021 where: short stacking energy: -222.014 Base-Backbone interact. energy: -1.766 local terms energy: -252.149154 where: bonds (distance) C4'-P energy: -60.497 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -54.944 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: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -764.432507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.432507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.232507 (E_RNA) where: Base-Base interactions energy: -441.555 where: short stacking energy: -201.303 Base-Backbone interact. energy: 0.019 local terms energy: -261.696285 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -53.592 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: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -733.352049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.352049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.152049 (E_RNA) where: Base-Base interactions energy: -437.934 where: short stacking energy: -205.189 Base-Backbone interact. energy: -1.972 local terms energy: -232.245450 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -46.205 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: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -665.703061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.703061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.903061 (E_RNA) where: Base-Base interactions energy: -375.548 where: short stacking energy: -172.558 Base-Backbone interact. energy: 0.560 local terms energy: -216.915413 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -57.974 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -810.531324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.531324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.331324 (E_RNA) where: Base-Base interactions energy: -440.001 where: short stacking energy: -191.058 Base-Backbone interact. energy: -1.756 local terms energy: -235.574402 where: bonds (distance) C4'-P energy: -58.364 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -49.460 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: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -519.592095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.592095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.392095 (E_RNA) where: Base-Base interactions energy: -287.561 where: short stacking energy: -129.141 Base-Backbone interact. energy: 1.280 local terms energy: -190.111299 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -22.474 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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -759.064299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.064299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.264299 (E_RNA) where: Base-Base interactions energy: -417.626 where: short stacking energy: -179.765 Base-Backbone interact. energy: -1.183 local terms energy: -221.455580 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -382.467271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.467271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.467271 (E_RNA) where: Base-Base interactions energy: -166.550 where: short stacking energy: -96.253 Base-Backbone interact. energy: 1.260 local terms energy: -199.176609 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -483.705016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.705016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.505016 (E_RNA) where: Base-Base interactions energy: -234.773 where: short stacking energy: -99.499 Base-Backbone interact. energy: -0.504 local terms energy: -169.228077 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -416.586622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.586622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.986622 (E_RNA) where: Base-Base interactions energy: -210.129 where: short stacking energy: -95.598 Base-Backbone interact. energy: 4.147 local terms energy: -153.005202 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -5.313 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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -731.933545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.933545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.733545 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -207.108 Base-Backbone interact. energy: 1.226 local terms energy: -273.886056 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -62.002 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -53.998 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: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -780.739242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.739242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.339242 (E_RNA) where: Base-Base interactions energy: -478.779 where: short stacking energy: -211.222 Base-Backbone interact. energy: -1.682 local terms energy: -249.878395 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -53.419 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: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -721.824176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.824176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.624176 (E_RNA) where: Base-Base interactions energy: -412.688 where: short stacking energy: -196.540 Base-Backbone interact. energy: -2.045 local terms energy: -245.891550 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -51.288 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: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -822.269376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.269376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.669376 (E_RNA) where: Base-Base interactions energy: -459.100 where: short stacking energy: -197.899 Base-Backbone interact. energy: -2.014 local terms energy: -222.555631 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -45.216 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: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -632.173951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.173951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.173951 (E_RNA) where: Base-Base interactions energy: -342.596 where: short stacking energy: -158.784 Base-Backbone interact. energy: -1.117 local terms energy: -207.460931 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -34.175 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: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -752.115782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.115782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.715782 (E_RNA) where: Base-Base interactions energy: -407.932 where: short stacking energy: -187.298 Base-Backbone interact. energy: 0.221 local terms energy: -222.005309 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -50.547 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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -536.696377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.696377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.896377 (E_RNA) where: Base-Base interactions energy: -271.982 where: short stacking energy: -136.116 Base-Backbone interact. energy: -1.535 local terms energy: -207.379342 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -525.738661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.738661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.338661 (E_RNA) where: Base-Base interactions energy: -261.249 where: short stacking energy: -96.357 Base-Backbone interact. energy: -1.321 local terms energy: -185.768480 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -323.745904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.745904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.345904 (E_RNA) where: Base-Base interactions energy: -149.450 where: short stacking energy: -76.789 Base-Backbone interact. energy: -0.349 local terms energy: -159.546161 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: 3.614 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: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -411.519294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.519294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.719294 (E_RNA) where: Base-Base interactions energy: -210.312 where: short stacking energy: -79.401 Base-Backbone interact. energy: 1.187 local terms energy: -146.594246 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -8.705 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -876.715807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.715807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.515807 (E_RNA) where: Base-Base interactions energy: -543.888 where: short stacking energy: -230.592 Base-Backbone interact. energy: -0.556 local terms energy: -271.071530 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -58.728 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -64.544 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: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -717.274233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.274233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.274233 (E_RNA) where: Base-Base interactions energy: -421.834 where: short stacking energy: -204.586 Base-Backbone interact. energy: -1.294 local terms energy: -249.146938 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -48.647 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: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -884.657719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.657719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.457719 (E_RNA) where: Base-Base interactions energy: -506.743 where: short stacking energy: -218.293 Base-Backbone interact. energy: -0.151 local terms energy: -235.563420 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -57.812 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: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -710.829434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.829434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.429434 (E_RNA) where: Base-Base interactions energy: -431.095 where: short stacking energy: -195.277 Base-Backbone interact. energy: 0.666 local terms energy: -212.000582 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -40.086 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: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -784.588760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.588760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.588760 (E_RNA) where: Base-Base interactions energy: -414.534 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.867 local terms energy: -243.187905 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -56.521 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -39.549 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: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -676.181586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.181586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.981586 (E_RNA) where: Base-Base interactions energy: -369.153 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.617 local terms energy: -209.211120 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -38.596 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: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -540.825212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.825212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.025212 (E_RNA) where: Base-Base interactions energy: -298.521 where: short stacking energy: -128.853 Base-Backbone interact. energy: -1.666 local terms energy: -184.837790 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -20.044 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -578.984351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.984351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.584351 (E_RNA) where: Base-Base interactions energy: -327.270 where: short stacking energy: -127.964 Base-Backbone interact. energy: 2.304 local terms energy: -176.618670 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -449.068341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.068341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.068341 (E_RNA) where: Base-Base interactions energy: -207.052 where: short stacking energy: -89.780 Base-Backbone interact. energy: -0.821 local terms energy: -187.195594 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -18.446 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: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -377.142642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.142642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.142642 (E_RNA) where: Base-Base interactions energy: -177.342 where: short stacking energy: -93.691 Base-Backbone interact. energy: 2.398 local terms energy: -148.198575 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -11.670 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: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -874.351023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.351023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.551023 (E_RNA) where: Base-Base interactions energy: -538.151 where: short stacking energy: -246.978 Base-Backbone interact. energy: -0.917 local terms energy: -270.482633 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -62.206 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -70.545 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: 13 Temperature: 0.950000 Total energy: -916.800260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.800260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.600260 (E_RNA) where: Base-Base interactions energy: -500.132 where: short stacking energy: -223.494 Base-Backbone interact. energy: 0.629 local terms energy: -275.097451 where: bonds (distance) C4'-P energy: -55.906 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -73.673 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: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -707.739976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.739976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.739976 (E_RNA) where: Base-Base interactions energy: -406.922 where: short stacking energy: -184.759 Base-Backbone interact. energy: -2.478 local terms energy: -235.339974 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -847.397461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.397461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.997461 (E_RNA) where: Base-Base interactions energy: -467.857 where: short stacking energy: -213.391 Base-Backbone interact. energy: -1.404 local terms energy: -246.736775 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -57.324 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: 13 Temperature: 1.100000 Total energy: -713.216353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.216353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.616353 (E_RNA) where: Base-Base interactions energy: -414.586 where: short stacking energy: -184.650 Base-Backbone interact. energy: -2.456 local terms energy: -229.574293 where: bonds (distance) C4'-P energy: -56.905 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -666.058730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.058730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.458730 (E_RNA) where: Base-Base interactions energy: -380.403 where: short stacking energy: -151.136 Base-Backbone interact. energy: 1.154 local terms energy: -193.209730 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -502.985452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.985452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.585452 (E_RNA) where: Base-Base interactions energy: -264.908 where: short stacking energy: -120.969 Base-Backbone interact. energy: 1.433 local terms energy: -180.110530 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -14.741 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: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -585.456692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.456692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.656692 (E_RNA) where: Base-Base interactions energy: -306.299 where: short stacking energy: -119.276 Base-Backbone interact. energy: -0.981 local terms energy: -177.376611 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -22.327 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: 13 Temperature: 1.300000 Total energy: -503.450156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.450156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.650156 (E_RNA) where: Base-Base interactions energy: -258.670 where: short stacking energy: -118.052 Base-Backbone interact. energy: 0.901 local terms energy: -171.881684 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -389.393379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.393379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.993379 (E_RNA) where: Base-Base interactions energy: -185.507 where: short stacking energy: -99.044 Base-Backbone interact. energy: -1.224 local terms energy: -152.262160 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -6.646 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: 14 Temperature: 0.900000 Total energy: -957.139090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.139090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.939090 (E_RNA) where: Base-Base interactions energy: -564.357 where: short stacking energy: -240.183 Base-Backbone interact. energy: 0.102 local terms energy: -250.684940 where: bonds (distance) C4'-P energy: -52.887 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -66.421 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: 14 Temperature: 0.950000 Total energy: -838.688264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.688264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.688264 (E_RNA) where: Base-Base interactions energy: -524.223 where: short stacking energy: -216.797 Base-Backbone interact. energy: -0.636 local terms energy: -250.829172 where: bonds (distance) C4'-P energy: -56.074 bonds (distance) P-C4' energy: -52.279 flat angles C4'-P-C4' energy: -57.000 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -53.974 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: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -863.033384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.033384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.633384 (E_RNA) where: Base-Base interactions energy: -481.842 where: short stacking energy: -215.389 Base-Backbone interact. energy: -1.324 local terms energy: -248.468045 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -58.904 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -61.492 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: 14 Temperature: 1.050000 Total energy: -684.884829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.884829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.884829 (E_RNA) where: Base-Base interactions energy: -401.872 where: short stacking energy: -165.671 Base-Backbone interact. energy: -2.020 local terms energy: -226.992842 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -788.971782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.971782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.771782 (E_RNA) where: Base-Base interactions energy: -481.708 where: short stacking energy: -213.020 Base-Backbone interact. energy: -1.653 local terms energy: -208.411274 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -51.591 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: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -659.081224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.081224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.481224 (E_RNA) where: Base-Base interactions energy: -368.254 where: short stacking energy: -182.935 Base-Backbone interact. energy: 0.478 local terms energy: -224.705224 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -39.706 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: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -653.052646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.052646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.652646 (E_RNA) where: Base-Base interactions energy: -363.520 where: short stacking energy: -143.029 Base-Backbone interact. energy: 0.566 local terms energy: -185.698689 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -519.861674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.861674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.861674 (E_RNA) where: Base-Base interactions energy: -263.196 where: short stacking energy: -117.634 Base-Backbone interact. energy: -1.618 local terms energy: -174.048502 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -16.643 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -509.119292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.119292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.919292 (E_RNA) where: Base-Base interactions energy: -267.495 where: short stacking energy: -106.402 Base-Backbone interact. energy: -0.002 local terms energy: -171.422659 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -1.889 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: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -420.682472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.682472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.082472 (E_RNA) where: Base-Base interactions energy: -186.974 where: short stacking energy: -109.612 Base-Backbone interact. energy: 0.124 local terms energy: -185.232376 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -12.235 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: 15 Temperature: 0.900000 Total energy: -952.133659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.133659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.933659 (E_RNA) where: Base-Base interactions energy: -556.778 where: short stacking energy: -235.672 Base-Backbone interact. energy: -1.869 local terms energy: -251.286719 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -69.191 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: 15 Temperature: 0.950000 Total energy: -901.957728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.957728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.757728 (E_RNA) where: Base-Base interactions energy: -506.976 where: short stacking energy: -231.080 Base-Backbone interact. energy: -0.512 local terms energy: -270.270465 where: bonds (distance) C4'-P energy: -58.361 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -71.250 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: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -849.740125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.740125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.140125 (E_RNA) where: Base-Base interactions energy: -540.602 where: short stacking energy: -213.676 Base-Backbone interact. energy: -1.135 local terms energy: -241.403528 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -53.324 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: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -848.742276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.742276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.342276 (E_RNA) where: Base-Base interactions energy: -494.381 where: short stacking energy: -200.366 Base-Backbone interact. energy: -1.335 local terms energy: -248.626737 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -56.476 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -664.329293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.329293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.329293 (E_RNA) where: Base-Base interactions energy: -393.208 where: short stacking energy: -183.091 Base-Backbone interact. energy: -2.555 local terms energy: -223.565438 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -58.744 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.869 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: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -676.488602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.488602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.288602 (E_RNA) where: Base-Base interactions energy: -358.525 where: short stacking energy: -159.242 Base-Backbone interact. energy: -2.061 local terms energy: -209.702385 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -36.668 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: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -649.006049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.006049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006049 (E_RNA) where: Base-Base interactions energy: -382.038 where: short stacking energy: -162.056 Base-Backbone interact. energy: 3.212 local terms energy: -207.180427 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -561.650737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.650737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.850737 (E_RNA) where: Base-Base interactions energy: -291.182 where: short stacking energy: -139.238 Base-Backbone interact. energy: -0.399 local terms energy: -187.269597 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -536.890459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.890459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.490459 (E_RNA) where: Base-Base interactions energy: -260.593 where: short stacking energy: -118.955 Base-Backbone interact. energy: -1.808 local terms energy: -188.089079 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -4.411 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: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -402.743083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.743083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.143083 (E_RNA) where: Base-Base interactions energy: -188.525 where: short stacking energy: -96.659 Base-Backbone interact. energy: -1.391 local terms energy: -164.227045 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -12.534 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -909.007146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.007146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.207146 (E_RNA) where: Base-Base interactions energy: -507.112 where: short stacking energy: -237.004 Base-Backbone interact. energy: -0.464 local terms energy: -264.630641 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -65.062 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -64.197 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: 16 Temperature: 0.950000 Total energy: -922.116275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.116275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.116275 (E_RNA) where: Base-Base interactions energy: -524.345 where: short stacking energy: -242.214 Base-Backbone interact. energy: 0.825 local terms energy: -254.597040 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -61.809 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: 16 Temperature: 1.000000 Total energy: -847.396177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.396177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.996177 (E_RNA) where: Base-Base interactions energy: -501.610 where: short stacking energy: -202.026 Base-Backbone interact. energy: -1.886 local terms energy: -239.500170 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -55.008 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -790.838220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.838220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.438220 (E_RNA) where: Base-Base interactions energy: -498.615 where: short stacking energy: -209.026 Base-Backbone interact. energy: -1.141 local terms energy: -231.682002 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -54.710 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: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -713.842167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.842167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.842167 (E_RNA) where: Base-Base interactions energy: -399.260 where: short stacking energy: -176.074 Base-Backbone interact. energy: 0.871 local terms energy: -207.452606 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -585.778086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.778086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.978086 (E_RNA) where: Base-Base interactions energy: -335.655 where: short stacking energy: -137.703 Base-Backbone interact. energy: -1.457 local terms energy: -192.865785 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -58.244 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -608.763765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.763765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.763765 (E_RNA) where: Base-Base interactions energy: -325.549 where: short stacking energy: -156.663 Base-Backbone interact. energy: -1.053 local terms energy: -192.161845 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -571.673254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.673254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.673254 (E_RNA) where: Base-Base interactions energy: -327.562 where: short stacking energy: -144.348 Base-Backbone interact. energy: 2.867 local terms energy: -183.978369 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -33.447 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: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -598.848954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.848954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.848954 (E_RNA) where: Base-Base interactions energy: -308.776 where: short stacking energy: -125.832 Base-Backbone interact. energy: 1.136 local terms energy: -192.208323 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -27.485 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: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -406.456399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.456399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.656399 (E_RNA) where: Base-Base interactions energy: -192.402 where: short stacking energy: -93.422 Base-Backbone interact. energy: 3.904 local terms energy: -162.158913 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: 1.168 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -925.407636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.407636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.007636 (E_RNA) where: Base-Base interactions energy: -520.917 where: short stacking energy: -223.766 Base-Backbone interact. energy: -0.463 local terms energy: -263.627297 where: bonds (distance) C4'-P energy: -56.671 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -64.388 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: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -927.645895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.645895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.645895 (E_RNA) where: Base-Base interactions energy: -527.353 where: short stacking energy: -222.062 Base-Backbone interact. energy: -1.196 local terms energy: -255.097142 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -58.666 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: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -895.182090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.182090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.382090 (E_RNA) where: Base-Base interactions energy: -544.046 where: short stacking energy: -223.350 Base-Backbone interact. energy: -0.686 local terms energy: -249.649472 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -67.133 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: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -801.268331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.268331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.668331 (E_RNA) where: Base-Base interactions energy: -493.915 where: short stacking energy: -211.252 Base-Backbone interact. energy: -0.342 local terms energy: -249.411093 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -60.755 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: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -716.232885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.232885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.032885 (E_RNA) where: Base-Base interactions energy: -383.406 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.477 local terms energy: -226.149449 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -49.895 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: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -673.059552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.059552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.859552 (E_RNA) where: Base-Base interactions energy: -378.480 where: short stacking energy: -147.071 Base-Backbone interact. energy: 1.189 local terms energy: -225.568429 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -32.307 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: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -613.401260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.401260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.601260 (E_RNA) where: Base-Base interactions energy: -327.432 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.772 local terms energy: -193.396687 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -654.955864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.955864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.955864 (E_RNA) where: Base-Base interactions energy: -352.611 where: short stacking energy: -134.556 Base-Backbone interact. energy: 1.997 local terms energy: -196.342115 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -545.229922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.229922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.429922 (E_RNA) where: Base-Base interactions energy: -293.142 where: short stacking energy: -111.723 Base-Backbone interact. energy: -1.742 local terms energy: -176.545563 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -13.686 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -412.661515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.661515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.061515 (E_RNA) where: Base-Base interactions energy: -206.758 where: short stacking energy: -99.914 Base-Backbone interact. energy: -0.854 local terms energy: -147.449062 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -10.176 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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -910.946296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.946296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.946296 (E_RNA) where: Base-Base interactions energy: -507.526 where: short stacking energy: -221.291 Base-Backbone interact. energy: -1.583 local terms energy: -266.837453 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -62.528 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -58.302 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: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -939.176640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.176640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.776640 (E_RNA) where: Base-Base interactions energy: -532.923 where: short stacking energy: -238.395 Base-Backbone interact. energy: -1.076 local terms energy: -264.778490 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -63.349 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: 18 Temperature: 1.000000 Total energy: -889.037103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.037103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.637103 (E_RNA) where: Base-Base interactions energy: -517.661 where: short stacking energy: -200.577 Base-Backbone interact. energy: -0.521 local terms energy: -266.455918 where: bonds (distance) C4'-P energy: -62.188 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -790.007933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.007933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.407933 (E_RNA) where: Base-Base interactions energy: -472.855 where: short stacking energy: -202.391 Base-Backbone interact. energy: -1.975 local terms energy: -257.577595 where: bonds (distance) C4'-P energy: -57.004 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -54.492 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: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -710.762744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.762744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.962744 (E_RNA) where: Base-Base interactions energy: -410.084 where: short stacking energy: -178.766 Base-Backbone interact. energy: -1.024 local terms energy: -225.854303 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -689.179892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.179892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.979892 (E_RNA) where: Base-Base interactions energy: -379.786 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.973 local terms energy: -202.220614 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -36.671 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: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -671.888098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.888098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.888098 (E_RNA) where: Base-Base interactions energy: -364.737 where: short stacking energy: -140.912 Base-Backbone interact. energy: 7.099 local terms energy: -206.249623 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -613.628172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.628172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.228172 (E_RNA) where: Base-Base interactions energy: -338.459 where: short stacking energy: -156.939 Base-Backbone interact. energy: -1.126 local terms energy: -187.642975 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -53.966 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -30.291 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: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -575.590727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.590727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.390727 (E_RNA) where: Base-Base interactions energy: -306.458 where: short stacking energy: -141.084 Base-Backbone interact. energy: -0.479 local terms energy: -198.453396 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -21.321 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: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -416.519815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.519815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.319815 (E_RNA) where: Base-Base interactions energy: -182.143 where: short stacking energy: -78.246 Base-Backbone interact. energy: 1.274 local terms energy: -165.451122 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -920.351384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.351384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.951384 (E_RNA) where: Base-Base interactions energy: -508.463 where: short stacking energy: -252.539 Base-Backbone interact. energy: -0.703 local terms energy: -279.785305 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -69.276 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: 19 Temperature: 0.950000 Total energy: -944.808502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.808502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.808502 (E_RNA) where: Base-Base interactions energy: -552.501 where: short stacking energy: -237.164 Base-Backbone interact. energy: 0.369 local terms energy: -248.676794 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -66.318 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: 19 Temperature: 1.000000 Total energy: -897.272089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.272089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.872089 (E_RNA) where: Base-Base interactions energy: -554.469 where: short stacking energy: -208.054 Base-Backbone interact. energy: 2.143 local terms energy: -249.546031 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -63.129 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: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -785.460947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.460947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.660947 (E_RNA) where: Base-Base interactions energy: -464.842 where: short stacking energy: -192.434 Base-Backbone interact. energy: -0.150 local terms energy: -255.668946 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -57.121 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -735.150767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.150767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.350767 (E_RNA) where: Base-Base interactions energy: -430.092 where: short stacking energy: -181.435 Base-Backbone interact. energy: -1.002 local terms energy: -230.256378 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -708.254555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.254555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.854555 (E_RNA) where: Base-Base interactions energy: -372.840 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.758 local terms energy: -230.256391 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -639.801912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.801912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.201912 (E_RNA) where: Base-Base interactions energy: -350.160 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.206 local terms energy: -195.835115 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -588.663917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.663917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.663917 (E_RNA) where: Base-Base interactions energy: -307.513 where: short stacking energy: -139.191 Base-Backbone interact. energy: -0.506 local terms energy: -190.645210 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: -90.000 (S_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: 19 Temperature: 1.300000 Total energy: -551.885245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.885245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.285245 (E_RNA) where: Base-Base interactions energy: -281.492 where: short stacking energy: -139.511 Base-Backbone interact. energy: 2.633 local terms energy: -197.426131 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -476.949310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.949310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.749310 (E_RNA) where: Base-Base interactions energy: -239.281 where: short stacking energy: -112.475 Base-Backbone interact. energy: 0.255 local terms energy: -167.723867 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -19.403 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -979.762402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.762402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.562402 (E_RNA) where: Base-Base interactions energy: -581.463 where: short stacking energy: -240.296 Base-Backbone interact. energy: 0.017 local terms energy: -256.116252 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -64.848 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: 20 Temperature: 0.950000 Total energy: -908.965964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.965964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.365964 (E_RNA) where: Base-Base interactions energy: -525.935 where: short stacking energy: -218.727 Base-Backbone interact. energy: -0.281 local terms energy: -244.149365 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -56.329 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: 20 Temperature: 1.000000 Total energy: -900.908153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.908153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.708153 (E_RNA) where: Base-Base interactions energy: -554.251 where: short stacking energy: -232.611 Base-Backbone interact. energy: -2.055 local terms energy: -238.402326 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -60.058 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: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -801.099576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.099576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.499576 (E_RNA) where: Base-Base interactions energy: -493.983 where: short stacking energy: -192.368 Base-Backbone interact. energy: -1.535 local terms energy: -238.981275 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -51.445 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: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -723.396047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.396047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.996047 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -172.886 Base-Backbone interact. energy: 1.544 local terms energy: -230.474859 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -716.426624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.426624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.226624 (E_RNA) where: Base-Base interactions energy: -402.009 where: short stacking energy: -176.581 Base-Backbone interact. energy: 1.290 local terms energy: -209.507697 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -37.367 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: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -640.103305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.103305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.703305 (E_RNA) where: Base-Base interactions energy: -349.022 where: short stacking energy: -130.502 Base-Backbone interact. energy: -1.156 local terms energy: -194.525745 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -17.894 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: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -620.147452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.147452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.347452 (E_RNA) where: Base-Base interactions energy: -320.560 where: short stacking energy: -136.008 Base-Backbone interact. energy: 0.025 local terms energy: -207.812243 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -568.030278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.030278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.630278 (E_RNA) where: Base-Base interactions energy: -294.693 where: short stacking energy: -144.141 Base-Backbone interact. energy: 0.482 local terms energy: -196.419827 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -498.538153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.538153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.538153 (E_RNA) where: Base-Base interactions energy: -259.826 where: short stacking energy: -132.680 Base-Backbone interact. energy: -0.695 local terms energy: -166.017416 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -21.823 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: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -999.930942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.930942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.530942 (E_RNA) where: Base-Base interactions energy: -573.858 where: short stacking energy: -241.523 Base-Backbone interact. energy: 0.244 local terms energy: -285.916839 where: bonds (distance) C4'-P energy: -60.800 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -45.432 tors. eta vs tors. theta energy: -61.367 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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -921.171711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.171711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.371711 (E_RNA) where: Base-Base interactions energy: -559.652 where: short stacking energy: -235.707 Base-Backbone interact. energy: -2.666 local terms energy: -258.052981 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -58.524 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -61.755 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -894.668790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.668790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.268790 (E_RNA) where: Base-Base interactions energy: -515.392 where: short stacking energy: -206.368 Base-Backbone interact. energy: -1.287 local terms energy: -237.590068 where: bonds (distance) C4'-P energy: -57.084 bonds (distance) P-C4' energy: -55.708 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -53.857 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: 21 Temperature: 1.050000 Total energy: -782.051076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.051076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.251076 (E_RNA) where: Base-Base interactions energy: -454.979 where: short stacking energy: -184.889 Base-Backbone interact. energy: -0.642 local terms energy: -252.630747 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -58.765 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -58.256 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -798.097343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.097343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.497343 (E_RNA) where: Base-Base interactions energy: -486.820 where: short stacking energy: -213.033 Base-Backbone interact. energy: 0.098 local terms energy: -217.775795 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -733.470716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.470716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.270716 (E_RNA) where: Base-Base interactions energy: -407.021 where: short stacking energy: -156.347 Base-Backbone interact. energy: 4.343 local terms energy: -215.592675 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -33.994 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: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -690.681646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.681646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.881646 (E_RNA) where: Base-Base interactions energy: -371.463 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.330 local terms energy: -227.087978 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -611.644473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.644473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.644473 (E_RNA) where: Base-Base interactions energy: -317.315 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.510 local terms energy: -212.819581 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -537.261749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.261749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.061749 (E_RNA) where: Base-Base interactions energy: -259.273 where: short stacking energy: -114.137 Base-Backbone interact. energy: 0.116 local terms energy: -198.904347 where: bonds (distance) C4'-P energy: -54.650 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -14.932 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: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -545.225525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.225525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.025525 (E_RNA) where: Base-Base interactions energy: -276.728 where: short stacking energy: -124.451 Base-Backbone interact. energy: -0.489 local terms energy: -188.808901 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -984.170633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.170633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.170633 (E_RNA) where: Base-Base interactions energy: -560.981 where: short stacking energy: -238.761 Base-Backbone interact. energy: -1.620 local terms energy: -277.568983 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -62.955 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -64.690 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: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -916.403488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.403488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.003488 (E_RNA) where: Base-Base interactions energy: -556.775 where: short stacking energy: -216.181 Base-Backbone interact. energy: -0.863 local terms energy: -263.366082 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -59.875 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -61.167 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -870.256334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.256334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.456334 (E_RNA) where: Base-Base interactions energy: -492.568 where: short stacking energy: -212.441 Base-Backbone interact. energy: -0.768 local terms energy: -240.120956 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -56.810 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: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -811.113934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.113934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.313934 (E_RNA) where: Base-Base interactions energy: -483.174 where: short stacking energy: -186.370 Base-Backbone interact. energy: 0.935 local terms energy: -255.074827 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -58.713 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -784.654058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.654058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.854058 (E_RNA) where: Base-Base interactions energy: -427.074 where: short stacking energy: -175.414 Base-Backbone interact. energy: -3.443 local terms energy: -235.336929 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -42.149 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: 22 Temperature: 1.150000 Total energy: -776.246324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.246324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.246324 (E_RNA) where: Base-Base interactions energy: -467.947 where: short stacking energy: -192.301 Base-Backbone interact. energy: -2.058 local terms energy: -216.240987 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -53.711 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -659.281555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.281555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481555 (E_RNA) where: Base-Base interactions energy: -359.617 where: short stacking energy: -163.220 Base-Backbone interact. energy: 1.339 local terms energy: -209.203373 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -658.290126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.290126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.490126 (E_RNA) where: Base-Base interactions energy: -348.648 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.297 local terms energy: -208.545442 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -29.753 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: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -540.046231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.046231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.446231 (E_RNA) where: Base-Base interactions energy: -274.078 where: short stacking energy: -117.963 Base-Backbone interact. energy: 0.799 local terms energy: -191.166599 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -57.052 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -517.322797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.322797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.922797 (E_RNA) where: Base-Base interactions energy: -281.528 where: short stacking energy: -121.509 Base-Backbone interact. energy: -0.823 local terms energy: -157.571382 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -15.957 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -997.562866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.562866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.562866 (E_RNA) where: Base-Base interactions energy: -563.412 where: short stacking energy: -251.043 Base-Backbone interact. energy: -2.230 local terms energy: -287.920708 where: bonds (distance) C4'-P energy: -54.668 bonds (distance) P-C4' energy: -61.676 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -69.589 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: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -912.851854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.851854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.251854 (E_RNA) where: Base-Base interactions energy: -539.238 where: short stacking energy: -227.490 Base-Backbone interact. energy: -1.003 local terms energy: -270.011417 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -63.633 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -66.882 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: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -860.855837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.855837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.455837 (E_RNA) where: Base-Base interactions energy: -469.678 where: short stacking energy: -207.294 Base-Backbone interact. energy: 0.718 local terms energy: -269.496276 where: bonds (distance) C4'-P energy: -55.482 bonds (distance) P-C4' energy: -62.242 flat angles C4'-P-C4' energy: -59.405 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -59.432 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: 23 Temperature: 1.050000 Total energy: -849.463423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.463423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.863423 (E_RNA) where: Base-Base interactions energy: -471.135 where: short stacking energy: -217.844 Base-Backbone interact. energy: 1.601 local terms energy: -259.329484 where: bonds (distance) C4'-P energy: -56.484 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -63.450 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: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -797.526673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.526673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.726673 (E_RNA) where: Base-Base interactions energy: -493.492 where: short stacking energy: -195.804 Base-Backbone interact. energy: -2.186 local terms energy: -219.048722 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -49.796 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: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -794.966657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.966657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.966657 (E_RNA) where: Base-Base interactions energy: -464.537 where: short stacking energy: -196.572 Base-Backbone interact. energy: 0.643 local terms energy: -241.072254 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -56.649 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -57.764 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -679.071917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.071917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.471917 (E_RNA) where: Base-Base interactions energy: -380.615 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.495 local terms energy: -204.362346 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -592.900342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.900342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.500342 (E_RNA) where: Base-Base interactions energy: -304.192 where: short stacking energy: -134.469 Base-Backbone interact. energy: -0.456 local terms energy: -201.852255 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -25.051 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: 23 Temperature: 1.300000 Total energy: -545.512887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.512887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.312887 (E_RNA) where: Base-Base interactions energy: -292.018 where: short stacking energy: -114.389 Base-Backbone interact. energy: -0.731 local terms energy: -173.563571 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -12.588 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: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -510.310298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.310298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.510298 (E_RNA) where: Base-Base interactions energy: -275.504 where: short stacking energy: -115.895 Base-Backbone interact. energy: -1.194 local terms energy: -159.812821 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1020.282656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.282656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.282656 (E_RNA) where: Base-Base interactions energy: -606.136 where: short stacking energy: -258.404 Base-Backbone interact. energy: -2.359 local terms energy: -267.788144 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -73.433 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: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -909.657472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.657472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.257472 (E_RNA) where: Base-Base interactions energy: -540.422 where: short stacking energy: -231.469 Base-Backbone interact. energy: -2.517 local terms energy: -262.318305 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -66.087 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -855.404011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.404011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.604011 (E_RNA) where: Base-Base interactions energy: -478.871 where: short stacking energy: -203.185 Base-Backbone interact. energy: -0.329 local terms energy: -239.404832 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -49.877 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: 24 Temperature: 1.050000 Total energy: -869.104315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.104315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.704315 (E_RNA) where: Base-Base interactions energy: -495.837 where: short stacking energy: -208.872 Base-Backbone interact. energy: -1.100 local terms energy: -249.767148 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -56.495 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: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -832.022874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.022874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.022874 (E_RNA) where: Base-Base interactions energy: -518.270 where: short stacking energy: -211.304 Base-Backbone interact. energy: -0.912 local terms energy: -222.840034 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: -90.000 (S_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: 24 Temperature: 1.150000 Total energy: -735.455831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.455831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.455831 (E_RNA) where: Base-Base interactions energy: -438.627 where: short stacking energy: -179.267 Base-Backbone interact. energy: -1.045 local terms energy: -214.784075 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -45.857 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: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -721.981312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.981312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.581312 (E_RNA) where: Base-Base interactions energy: -391.436 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.887 local terms energy: -234.258735 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -47.302 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: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -641.018768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.018768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.418768 (E_RNA) where: Base-Base interactions energy: -353.930 where: short stacking energy: -149.783 Base-Backbone interact. energy: 1.151 local terms energy: -185.639869 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -30.961 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: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -529.107605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.107605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.307605 (E_RNA) where: Base-Base interactions energy: -272.817 where: short stacking energy: -134.839 Base-Backbone interact. energy: -1.113 local terms energy: -181.377056 where: bonds (distance) C4'-P energy: -54.683 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -566.746768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.746768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.946768 (E_RNA) where: Base-Base interactions energy: -291.714 where: short stacking energy: -115.982 Base-Backbone interact. energy: -0.530 local terms energy: -191.702973 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -25.512 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: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1021.338602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.338602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.938602 (E_RNA) where: Base-Base interactions energy: -593.160 where: short stacking energy: -262.074 Base-Backbone interact. energy: -1.783 local terms energy: -285.995409 where: bonds (distance) C4'-P energy: -57.867 bonds (distance) P-C4' energy: -61.320 flat angles C4'-P-C4' energy: -60.087 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -72.573 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: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -914.540669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.540669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.940669 (E_RNA) where: Base-Base interactions energy: -537.791 where: short stacking energy: -230.625 Base-Backbone interact. energy: -1.663 local terms energy: -272.486687 where: bonds (distance) C4'-P energy: -55.864 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -60.531 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -66.892 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: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -899.605547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.605547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.605547 (E_RNA) where: Base-Base interactions energy: -523.312 where: short stacking energy: -212.578 Base-Backbone interact. energy: -1.681 local terms energy: -239.612810 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -62.567 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: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -840.092707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.092707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.492707 (E_RNA) where: Base-Base interactions energy: -499.184 where: short stacking energy: -210.430 Base-Backbone interact. energy: -0.869 local terms energy: -246.440389 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -60.973 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -823.432409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.432409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.832409 (E_RNA) where: Base-Base interactions energy: -473.162 where: short stacking energy: -197.491 Base-Backbone interact. energy: -2.185 local terms energy: -227.484913 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -55.055 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: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -711.571412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.571412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.371412 (E_RNA) where: Base-Base interactions energy: -395.847 where: short stacking energy: -181.681 Base-Backbone interact. energy: 0.025 local terms energy: -209.549935 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -41.892 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: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -718.782260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.782260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.182260 (E_RNA) where: Base-Base interactions energy: -429.573 where: short stacking energy: -171.592 Base-Backbone interact. energy: -3.004 local terms energy: -201.604599 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -31.770 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: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -654.008828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.008828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.008828 (E_RNA) where: Base-Base interactions energy: -362.587 where: short stacking energy: -153.442 Base-Backbone interact. energy: -3.075 local terms energy: -180.347362 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -573.814813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.814813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.214813 (E_RNA) where: Base-Base interactions energy: -292.952 where: short stacking energy: -125.380 Base-Backbone interact. energy: 1.388 local terms energy: -188.651138 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -562.847784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.847784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.847784 (E_RNA) where: Base-Base interactions energy: -282.892 where: short stacking energy: -116.180 Base-Backbone interact. energy: 0.597 local terms energy: -190.552362 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1024.601801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.601801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.201801 (E_RNA) where: Base-Base interactions energy: -609.238 where: short stacking energy: -254.833 Base-Backbone interact. energy: -0.148 local terms energy: -274.816360 where: bonds (distance) C4'-P energy: -59.982 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -61.374 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -68.762 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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -890.456203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.456203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.856203 (E_RNA) where: Base-Base interactions energy: -536.006 where: short stacking energy: -221.587 Base-Backbone interact. energy: -0.791 local terms energy: -251.059491 where: bonds (distance) C4'-P energy: -60.219 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -63.553 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: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -912.905072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.905072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.505072 (E_RNA) where: Base-Base interactions energy: -544.141 where: short stacking energy: -243.914 Base-Backbone interact. energy: -1.624 local terms energy: -271.740017 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -58.587 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -68.286 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: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -868.057066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.057066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.657066 (E_RNA) where: Base-Base interactions energy: -481.983 where: short stacking energy: -210.363 Base-Backbone interact. energy: -1.697 local terms energy: -252.977294 where: bonds (distance) C4'-P energy: -52.366 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -55.668 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: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -797.705335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.705335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.505335 (E_RNA) where: Base-Base interactions energy: -459.391 where: short stacking energy: -189.021 Base-Backbone interact. energy: -0.272 local terms energy: -222.842319 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -54.736 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: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -765.852755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.852755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.852755 (E_RNA) where: Base-Base interactions energy: -432.203 where: short stacking energy: -185.584 Base-Backbone interact. energy: -0.707 local terms energy: -224.942583 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -637.140964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.140964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.340964 (E_RNA) where: Base-Base interactions energy: -346.141 where: short stacking energy: -131.020 Base-Backbone interact. energy: -1.035 local terms energy: -189.164137 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -21.963 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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -685.697165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.697165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.897165 (E_RNA) where: Base-Base interactions energy: -371.550 where: short stacking energy: -171.956 Base-Backbone interact. energy: -2.019 local terms energy: -220.328815 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -572.188582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.188582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.788582 (E_RNA) where: Base-Base interactions energy: -279.841 where: short stacking energy: -129.240 Base-Backbone interact. energy: 0.417 local terms energy: -206.364443 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -55.586 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -22.152 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: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -573.486150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.486150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.686150 (E_RNA) where: Base-Base interactions energy: -297.554 where: short stacking energy: -118.236 Base-Backbone interact. energy: 0.515 local terms energy: -184.647650 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1021.003398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.003398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.003398 (E_RNA) where: Base-Base interactions energy: -610.008 where: short stacking energy: -243.234 Base-Backbone interact. energy: -1.047 local terms energy: -265.948765 where: bonds (distance) C4'-P energy: -55.222 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -56.759 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -68.563 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: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -910.667970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.667970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.867970 (E_RNA) where: Base-Base interactions energy: -551.717 where: short stacking energy: -234.515 Base-Backbone interact. energy: -0.449 local terms energy: -257.702316 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -62.883 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -60.855 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: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -925.190080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.190080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.790080 (E_RNA) where: Base-Base interactions energy: -566.707 where: short stacking energy: -247.535 Base-Backbone interact. energy: -0.819 local terms energy: -262.264029 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -61.631 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: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -852.492188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.492188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.292188 (E_RNA) where: Base-Base interactions energy: -471.876 where: short stacking energy: -192.605 Base-Backbone interact. energy: 1.564 local terms energy: -248.979877 where: bonds (distance) C4'-P energy: -54.603 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -53.322 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: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -836.612806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.612806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.012806 (E_RNA) where: Base-Base interactions energy: -474.404 where: short stacking energy: -176.563 Base-Backbone interact. energy: -1.965 local terms energy: -239.643155 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -46.338 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: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -760.965548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.965548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.965548 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -179.281 Base-Backbone interact. energy: 0.755 local terms energy: -220.136512 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -56.359 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -671.434095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.434095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.034095 (E_RNA) where: Base-Base interactions energy: -372.510 where: short stacking energy: -154.208 Base-Backbone interact. energy: -1.582 local terms energy: -192.941394 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -737.143815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.143815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.543815 (E_RNA) where: Base-Base interactions energy: -404.421 where: short stacking energy: -179.093 Base-Backbone interact. energy: 0.791 local terms energy: -239.913825 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -59.632 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -590.913299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.913299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.313299 (E_RNA) where: Base-Base interactions energy: -331.870 where: short stacking energy: -134.124 Base-Backbone interact. energy: 3.439 local terms energy: -168.882856 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -17.709 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -629.301669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.301669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.901669 (E_RNA) where: Base-Base interactions energy: -339.933 where: short stacking energy: -138.724 Base-Backbone interact. energy: 1.731 local terms energy: -186.700417 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1029.199062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.199062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.199062 (E_RNA) where: Base-Base interactions energy: -614.242 where: short stacking energy: -245.693 Base-Backbone interact. energy: -1.724 local terms energy: -269.232927 where: bonds (distance) C4'-P energy: -53.832 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -45.472 tors. eta vs tors. theta energy: -69.804 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: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -925.264634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.264634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.264634 (E_RNA) where: Base-Base interactions energy: -550.623 where: short stacking energy: -256.057 Base-Backbone interact. energy: -3.925 local terms energy: -271.717127 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -72.092 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: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -918.464002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.464002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.664002 (E_RNA) where: Base-Base interactions energy: -561.197 where: short stacking energy: -237.383 Base-Backbone interact. energy: -2.117 local terms energy: -254.350184 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -71.371 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: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -826.812474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.812474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.812474 (E_RNA) where: Base-Base interactions energy: -446.517 where: short stacking energy: -186.694 Base-Backbone interact. energy: -0.594 local terms energy: -253.701460 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -62.442 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -43.136 tors. eta vs tors. theta energy: -45.772 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: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -819.503125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.503125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.303125 (E_RNA) where: Base-Base interactions energy: -471.617 where: short stacking energy: -201.275 Base-Backbone interact. energy: -1.426 local terms energy: -231.260075 where: bonds (distance) C4'-P energy: -55.670 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -49.570 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: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -750.217606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.217606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.017606 (E_RNA) where: Base-Base interactions energy: -416.285 where: short stacking energy: -175.144 Base-Backbone interact. energy: 0.627 local terms energy: -228.358659 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -48.322 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: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -689.006316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.006316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.406316 (E_RNA) where: Base-Base interactions energy: -399.316 where: short stacking energy: -173.435 Base-Backbone interact. energy: 0.993 local terms energy: -188.083467 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -28.345 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: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -702.945004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.945004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.345004 (E_RNA) where: Base-Base interactions energy: -400.381 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.091 local terms energy: -199.873513 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -32.345 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: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -618.318511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.318511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.118511 (E_RNA) where: Base-Base interactions energy: -330.608 where: short stacking energy: -136.230 Base-Backbone interact. energy: 1.605 local terms energy: -183.115073 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -27.361 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: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -579.679162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.679162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.279162 (E_RNA) where: Base-Base interactions energy: -307.356 where: short stacking energy: -117.928 Base-Backbone interact. energy: -1.238 local terms energy: -184.685168 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1016.857474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.857474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.657474 (E_RNA) where: Base-Base interactions energy: -609.558 where: short stacking energy: -241.362 Base-Backbone interact. energy: -0.609 local terms energy: -264.490400 where: bonds (distance) C4'-P energy: -57.735 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -65.623 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: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -935.420313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.420313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.620313 (E_RNA) where: Base-Base interactions energy: -564.526 where: short stacking energy: -218.667 Base-Backbone interact. energy: 0.303 local terms energy: -270.396948 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -63.362 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: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -898.050216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.050216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.250216 (E_RNA) where: Base-Base interactions energy: -526.413 where: short stacking energy: -223.205 Base-Backbone interact. energy: -2.018 local terms energy: -268.819088 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -58.650 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -63.931 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: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -864.112988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.112988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.312988 (E_RNA) where: Base-Base interactions energy: -483.481 where: short stacking energy: -201.746 Base-Backbone interact. energy: -0.365 local terms energy: -243.467057 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -62.564 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -54.896 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: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -849.268351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.268351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.668351 (E_RNA) where: Base-Base interactions energy: -484.989 where: short stacking energy: -201.501 Base-Backbone interact. energy: 3.083 local terms energy: -246.761931 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -51.013 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: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -763.926314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.926314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.726314 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -191.663 Base-Backbone interact. energy: -1.796 local terms energy: -237.427213 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -46.751 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: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -658.921970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.921970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.321970 (E_RNA) where: Base-Base interactions energy: -372.833 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.795 local terms energy: -182.694444 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -25.186 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: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -643.229841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.229841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.229841 (E_RNA) where: Base-Base interactions energy: -351.700 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.134 local terms energy: -183.395902 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -632.002270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.002270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.602270 (E_RNA) where: Base-Base interactions energy: -361.757 where: short stacking energy: -140.270 Base-Backbone interact. energy: -0.435 local terms energy: -174.410174 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -25.961 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: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -598.093152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.093152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.893152 (E_RNA) where: Base-Base interactions energy: -318.214 where: short stacking energy: -134.882 Base-Backbone interact. energy: 3.116 local terms energy: -194.795514 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: -88.200 (S_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: 30 Temperature: 0.900000 Total energy: -1040.644215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.644215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.844215 (E_RNA) where: Base-Base interactions energy: -618.179 where: short stacking energy: -267.794 Base-Backbone interact. energy: 0.339 local terms energy: -286.003852 where: bonds (distance) C4'-P energy: -53.267 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -41.381 tors. eta vs tors. theta energy: -79.309 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: 30 Temperature: 0.950000 Total energy: -940.554667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.554667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.954667 (E_RNA) where: Base-Base interactions energy: -571.291 where: short stacking energy: -247.622 Base-Backbone interact. energy: -1.557 local terms energy: -274.106343 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -61.746 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -77.132 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -867.826053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.826053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.026053 (E_RNA) where: Base-Base interactions energy: -489.685 where: short stacking energy: -213.607 Base-Backbone interact. energy: -0.101 local terms energy: -250.239306 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -63.425 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -55.861 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: 30 Temperature: 1.050000 Total energy: -883.784091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.784091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.384091 (E_RNA) where: Base-Base interactions energy: -526.603 where: short stacking energy: -224.073 Base-Backbone interact. energy: -1.296 local terms energy: -251.484630 where: bonds (distance) C4'-P energy: -58.720 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -830.530043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.530043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.730043 (E_RNA) where: Base-Base interactions energy: -469.930 where: short stacking energy: -199.896 Base-Backbone interact. energy: -1.492 local terms energy: -240.307688 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -53.375 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: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -766.458289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.458289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.058289 (E_RNA) where: Base-Base interactions energy: -448.154 where: short stacking energy: -198.961 Base-Backbone interact. energy: -1.134 local terms energy: -212.770318 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -674.360090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.360090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.960090 (E_RNA) where: Base-Base interactions energy: -372.592 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.672 local terms energy: -196.696189 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -628.915638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.915638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.915638 (E_RNA) where: Base-Base interactions energy: -341.762 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.778 local terms energy: -196.375315 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: -90.000 (S_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: 30 Temperature: 1.300000 Total energy: -619.898482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.898482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.698482 (E_RNA) where: Base-Base interactions energy: -348.127 where: short stacking energy: -133.134 Base-Backbone interact. energy: -0.371 local terms energy: -165.201286 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -25.500 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: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -644.804606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.804606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.804606 (E_RNA) where: Base-Base interactions energy: -350.334 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.826 local terms energy: -185.644351 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1024.420084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.420084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.420084 (E_RNA) where: Base-Base interactions energy: -607.019 where: short stacking energy: -244.660 Base-Backbone interact. energy: -2.004 local terms energy: -271.397346 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -57.827 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -68.770 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: 31 Temperature: 0.950000 Total energy: -954.826947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.826947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.426947 (E_RNA) where: Base-Base interactions energy: -581.915 where: short stacking energy: -261.007 Base-Backbone interact. energy: -2.142 local terms energy: -275.370360 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -59.636 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -75.482 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: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -899.824980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.824980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.824980 (E_RNA) where: Base-Base interactions energy: -513.183 where: short stacking energy: -220.291 Base-Backbone interact. energy: -0.280 local terms energy: -260.362174 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -59.768 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -58.947 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: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -869.148718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.148718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.548718 (E_RNA) where: Base-Base interactions energy: -505.421 where: short stacking energy: -222.768 Base-Backbone interact. energy: -1.986 local terms energy: -268.141325 where: bonds (distance) C4'-P energy: -59.496 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -59.870 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -839.706769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.706769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.506769 (E_RNA) where: Base-Base interactions energy: -475.483 where: short stacking energy: -177.911 Base-Backbone interact. energy: -4.472 local terms energy: -226.552375 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -38.164 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: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -778.283082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.283082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.083082 (E_RNA) where: Base-Base interactions energy: -440.182 where: short stacking energy: -197.835 Base-Backbone interact. energy: -1.379 local terms energy: -230.522139 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -58.497 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: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -701.908998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.908998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.908998 (E_RNA) where: Base-Base interactions energy: -375.551 where: short stacking energy: -158.218 Base-Backbone interact. energy: -1.270 local terms energy: -217.087839 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -598.050741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.050741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.450741 (E_RNA) where: Base-Base interactions energy: -318.213 where: short stacking energy: -132.509 Base-Backbone interact. energy: -0.628 local terms energy: -194.609003 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -19.808 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: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -613.116371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.116371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.116371 (E_RNA) where: Base-Base interactions energy: -323.558 where: short stacking energy: -112.631 Base-Backbone interact. energy: -0.604 local terms energy: -180.954102 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -663.011432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.011432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.611432 (E_RNA) where: Base-Base interactions energy: -356.973 where: short stacking energy: -137.292 Base-Backbone interact. energy: 0.803 local terms energy: -202.441321 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1045.225036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.225036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.025036 (E_RNA) where: Base-Base interactions energy: -611.452 where: short stacking energy: -239.800 Base-Backbone interact. energy: -1.634 local terms energy: -289.938578 where: bonds (distance) C4'-P energy: -60.252 bonds (distance) P-C4' energy: -59.680 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -42.346 tors. eta vs tors. theta energy: -72.580 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: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -954.414767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.414767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.814767 (E_RNA) where: Base-Base interactions energy: -590.605 where: short stacking energy: -241.468 Base-Backbone interact. energy: -2.211 local terms energy: -267.998776 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -75.004 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -892.078318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.078318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.478318 (E_RNA) where: Base-Base interactions energy: -523.588 where: short stacking energy: -218.623 Base-Backbone interact. energy: -1.785 local terms energy: -264.104828 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -57.332 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -68.478 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: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -862.547987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.547987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.547987 (E_RNA) where: Base-Base interactions energy: -481.921 where: short stacking energy: -200.373 Base-Backbone interact. energy: 0.385 local terms energy: -255.011978 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -65.775 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: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -872.404804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.404804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.404804 (E_RNA) where: Base-Base interactions energy: -505.134 where: short stacking energy: -197.960 Base-Backbone interact. energy: -1.903 local terms energy: -230.367581 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -50.603 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: 32 Temperature: 1.150000 Total energy: -767.267007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.267007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.267007 (E_RNA) where: Base-Base interactions energy: -432.039 where: short stacking energy: -200.589 Base-Backbone interact. energy: -0.487 local terms energy: -226.741252 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -687.111375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.111375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.911375 (E_RNA) where: Base-Base interactions energy: -355.396 where: short stacking energy: -159.325 Base-Backbone interact. energy: -1.442 local terms energy: -224.072572 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -61.753 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -35.320 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: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -598.362423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.362423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.962423 (E_RNA) where: Base-Base interactions energy: -310.042 where: short stacking energy: -118.754 Base-Backbone interact. energy: 0.751 local terms energy: -202.671204 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -25.916 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: 32 Temperature: 1.300000 Total energy: -612.854762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.854762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.854762 (E_RNA) where: Base-Base interactions energy: -337.568 where: short stacking energy: -130.898 Base-Backbone interact. energy: 0.885 local terms energy: -177.171531 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -22.126 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: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -635.223039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.223039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.023039 (E_RNA) where: Base-Base interactions energy: -326.831 where: short stacking energy: -139.213 Base-Backbone interact. energy: -0.618 local terms energy: -192.574181 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -27.717 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: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1034.554527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.554527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.354527 (E_RNA) where: Base-Base interactions energy: -615.204 where: short stacking energy: -256.042 Base-Backbone interact. energy: -0.691 local terms energy: -276.459146 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -80.073 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: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -969.235185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.235185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.035185 (E_RNA) where: Base-Base interactions energy: -599.342 where: short stacking energy: -247.864 Base-Backbone interact. energy: -2.055 local terms energy: -270.638095 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -60.130 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -73.249 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: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -875.822873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.822873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.422873 (E_RNA) where: Base-Base interactions energy: -506.456 where: short stacking energy: -224.172 Base-Backbone interact. energy: -0.847 local terms energy: -264.120147 where: bonds (distance) C4'-P energy: -56.523 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -62.417 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -880.665292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.665292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.465292 (E_RNA) where: Base-Base interactions energy: -502.955 where: short stacking energy: -212.736 Base-Backbone interact. energy: -0.801 local terms energy: -234.708556 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -50.742 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: 33 Temperature: 1.100000 Total energy: -838.507723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.507723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.707723 (E_RNA) where: Base-Base interactions energy: -485.031 where: short stacking energy: -194.565 Base-Backbone interact. energy: -0.738 local terms energy: -224.938700 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -52.705 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: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -809.375589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.375589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.375589 (E_RNA) where: Base-Base interactions energy: -446.627 where: short stacking energy: -198.870 Base-Backbone interact. energy: -0.332 local terms energy: -254.416990 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -54.656 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -687.751583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.751583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.951583 (E_RNA) where: Base-Base interactions energy: -379.519 where: short stacking energy: -150.937 Base-Backbone interact. energy: -2.980 local terms energy: -195.452211 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -29.171 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: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -666.325311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.325311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.125311 (E_RNA) where: Base-Base interactions energy: -364.294 where: short stacking energy: -161.890 Base-Backbone interact. energy: 0.979 local terms energy: -196.810831 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -38.402 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: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -566.038446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.038446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.438446 (E_RNA) where: Base-Base interactions energy: -303.977 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.655 local terms energy: -167.806673 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -637.125557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.125557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.125557 (E_RNA) where: Base-Base interactions energy: -346.516 where: short stacking energy: -115.083 Base-Backbone interact. energy: 0.071 local terms energy: -182.680562 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1037.954868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.954868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.954868 (E_RNA) where: Base-Base interactions energy: -617.792 where: short stacking energy: -264.607 Base-Backbone interact. energy: 2.714 local terms energy: -278.876343 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -61.081 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -72.677 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: 34 Temperature: 0.950000 Total energy: -959.995996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.995996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.195996 (E_RNA) where: Base-Base interactions energy: -590.805 where: short stacking energy: -237.216 Base-Backbone interact. energy: -1.644 local terms energy: -266.747029 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -60.378 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -69.181 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: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -912.462413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.462413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.062413 (E_RNA) where: Base-Base interactions energy: -539.690 where: short stacking energy: -214.429 Base-Backbone interact. energy: -2.136 local terms energy: -230.235871 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -51.006 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: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -884.001594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.001594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.601594 (E_RNA) where: Base-Base interactions energy: -525.938 where: short stacking energy: -235.717 Base-Backbone interact. energy: -1.368 local terms energy: -252.295162 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -848.015731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.015731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.415731 (E_RNA) where: Base-Base interactions energy: -475.948 where: short stacking energy: -204.595 Base-Backbone interact. energy: -0.553 local terms energy: -250.914328 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -54.144 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: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -753.428426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.428426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.828426 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -185.243 Base-Backbone interact. energy: -0.208 local terms energy: -221.708693 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -48.009 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: 34 Temperature: 1.200000 Total energy: -697.052225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.052225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.052225 (E_RNA) where: Base-Base interactions energy: -371.169 where: short stacking energy: -168.609 Base-Backbone interact. energy: 4.716 local terms energy: -222.598840 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -664.049915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.049915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.049915 (E_RNA) where: Base-Base interactions energy: -369.647 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.787 local terms energy: -185.615250 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -699.608226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.608226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.408226 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -166.957 Base-Backbone interact. energy: -1.622 local terms energy: -182.285202 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -597.225034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.225034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.425034 (E_RNA) where: Base-Base interactions energy: -306.497 where: short stacking energy: -118.951 Base-Backbone interact. energy: -0.148 local terms energy: -189.779978 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1032.159373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.159373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.759373 (E_RNA) where: Base-Base interactions energy: -605.783 where: short stacking energy: -247.095 Base-Backbone interact. energy: -1.419 local terms energy: -284.556806 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -62.740 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -75.806 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: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -976.937674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.937674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.337674 (E_RNA) where: Base-Base interactions energy: -596.968 where: short stacking energy: -259.891 Base-Backbone interact. energy: -1.095 local terms energy: -285.274932 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -59.397 flat angles P-C4'-P energy: -46.138 tors. eta vs tors. theta energy: -72.135 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -933.235449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.235449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.035449 (E_RNA) where: Base-Base interactions energy: -548.486 where: short stacking energy: -207.706 Base-Backbone interact. energy: 1.141 local terms energy: -243.689573 where: bonds (distance) C4'-P energy: -53.530 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -55.914 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: 35 Temperature: 1.050000 Total energy: -906.604498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.604498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.804498 (E_RNA) where: Base-Base interactions energy: -514.996 where: short stacking energy: -215.180 Base-Backbone interact. energy: -2.446 local terms energy: -261.362971 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -59.467 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -65.324 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: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -844.292433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.292433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.092433 (E_RNA) where: Base-Base interactions energy: -485.991 where: short stacking energy: -218.694 Base-Backbone interact. energy: 1.223 local terms energy: -253.324977 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -65.006 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: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -739.154946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.154946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.754946 (E_RNA) where: Base-Base interactions energy: -414.577 where: short stacking energy: -191.866 Base-Backbone interact. energy: -1.531 local terms energy: -218.647047 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -710.669234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.669234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.069234 (E_RNA) where: Base-Base interactions energy: -369.677 where: short stacking energy: -154.113 Base-Backbone interact. energy: -1.470 local terms energy: -218.922136 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -35.271 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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -725.922099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.922099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.122099 (E_RNA) where: Base-Base interactions energy: -398.990 where: short stacking energy: -174.538 Base-Backbone interact. energy: 1.708 local terms energy: -200.840499 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -49.864 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: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -667.492808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.492808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.292808 (E_RNA) where: Base-Base interactions energy: -360.601 where: short stacking energy: -150.025 Base-Backbone interact. energy: -1.409 local terms energy: -199.282249 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -570.207867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.207867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.407867 (E_RNA) where: Base-Base interactions energy: -297.955 where: short stacking energy: -140.589 Base-Backbone interact. energy: 0.927 local terms energy: -181.379244 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1025.634497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.634497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.634497 (E_RNA) where: Base-Base interactions energy: -618.102 where: short stacking energy: -257.251 Base-Backbone interact. energy: -0.539 local terms energy: -262.993661 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -68.892 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: 36 Temperature: 0.950000 Total energy: -965.373035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.373035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.973035 (E_RNA) where: Base-Base interactions energy: -612.439 where: short stacking energy: -247.690 Base-Backbone interact. energy: -0.684 local terms energy: -256.850106 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -60.593 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -64.928 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: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -915.396617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.396617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.996617 (E_RNA) where: Base-Base interactions energy: -536.383 where: short stacking energy: -231.285 Base-Backbone interact. energy: -2.962 local terms energy: -235.651362 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -61.802 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -55.889 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: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -877.237363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.237363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.837363 (E_RNA) where: Base-Base interactions energy: -499.366 where: short stacking energy: -191.425 Base-Backbone interact. energy: 0.184 local terms energy: -246.655306 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -53.216 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: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -822.010638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.010638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.810638 (E_RNA) where: Base-Base interactions energy: -481.879 where: short stacking energy: -196.302 Base-Backbone interact. energy: -1.438 local terms energy: -232.493366 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -53.593 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: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -785.122933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.122933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.522933 (E_RNA) where: Base-Base interactions energy: -442.902 where: short stacking energy: -197.351 Base-Backbone interact. energy: 0.136 local terms energy: -239.756759 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -60.483 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: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -750.768845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.768845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.168845 (E_RNA) where: Base-Base interactions energy: -411.096 where: short stacking energy: -158.339 Base-Backbone interact. energy: 0.453 local terms energy: -210.526406 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -37.533 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: 36 Temperature: 1.250000 Total energy: -701.052956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.052956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.452956 (E_RNA) where: Base-Base interactions energy: -375.044 where: short stacking energy: -143.092 Base-Backbone interact. energy: -0.608 local terms energy: -204.800526 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -39.851 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: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -699.328626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.328626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.328626 (E_RNA) where: Base-Base interactions energy: -375.777 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.568 local terms energy: -214.984280 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -569.842002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.842002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.442002 (E_RNA) where: Base-Base interactions energy: -312.431 where: short stacking energy: -148.759 Base-Backbone interact. energy: -1.607 local terms energy: -169.404549 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1033.129102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.129102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.929102 (E_RNA) where: Base-Base interactions energy: -616.738 where: short stacking energy: -256.963 Base-Backbone interact. energy: -1.676 local terms energy: -272.515080 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -66.871 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -72.528 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: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -929.294429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.294429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.094429 (E_RNA) where: Base-Base interactions energy: -565.658 where: short stacking energy: -240.973 Base-Backbone interact. energy: -3.745 local terms energy: -262.691805 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -65.479 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: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -872.358612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.358612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.558612 (E_RNA) where: Base-Base interactions energy: -498.055 where: short stacking energy: -186.854 Base-Backbone interact. energy: -2.428 local terms energy: -235.076207 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -49.100 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: 37 Temperature: 1.050000 Total energy: -866.303858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.303858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.103858 (E_RNA) where: Base-Base interactions energy: -518.540 where: short stacking energy: -232.376 Base-Backbone interact. energy: 1.876 local terms energy: -243.440024 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -64.435 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: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -836.575552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.575552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.375552 (E_RNA) where: Base-Base interactions energy: -476.596 where: short stacking energy: -208.150 Base-Backbone interact. energy: 1.406 local terms energy: -228.185594 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -51.999 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: 37 Temperature: 1.150000 Total energy: -763.797679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.797679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.797679 (E_RNA) where: Base-Base interactions energy: -414.262 where: short stacking energy: -172.360 Base-Backbone interact. energy: -0.470 local terms energy: -214.066124 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -40.082 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: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -739.263693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.263693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.063693 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -185.348 Base-Backbone interact. energy: -1.502 local terms energy: -226.148380 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -55.214 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: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -716.625539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.625539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.625539 (E_RNA) where: Base-Base interactions energy: -394.086 where: short stacking energy: -182.488 Base-Backbone interact. energy: 0.111 local terms energy: -214.650619 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -697.011306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.011306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.411306 (E_RNA) where: Base-Base interactions energy: -380.307 where: short stacking energy: -151.117 Base-Backbone interact. energy: -0.128 local terms energy: -195.976448 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -43.392 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: 37 Temperature: 1.350000 Total energy: -590.324974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.324974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.724974 (E_RNA) where: Base-Base interactions energy: -316.063 where: short stacking energy: -124.181 Base-Backbone interact. energy: 1.409 local terms energy: -173.071441 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -17.938 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: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1028.986261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.986261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.786261 (E_RNA) where: Base-Base interactions energy: -617.391 where: short stacking energy: -250.232 Base-Backbone interact. energy: -0.402 local terms energy: -268.993345 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -63.495 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -67.355 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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -936.902312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.902312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.102312 (E_RNA) where: Base-Base interactions energy: -572.623 where: short stacking energy: -232.240 Base-Backbone interact. energy: -2.507 local terms energy: -260.971726 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -57.512 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -60.104 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: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -895.896009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.896009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.296009 (E_RNA) where: Base-Base interactions energy: -536.046 where: short stacking energy: -248.094 Base-Backbone interact. energy: -0.832 local terms energy: -256.417624 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -46.404 tors. eta vs tors. theta energy: -74.680 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: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -848.876457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.876457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.676457 (E_RNA) where: Base-Base interactions energy: -500.396 where: short stacking energy: -181.971 Base-Backbone interact. energy: -2.595 local terms energy: -203.685103 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -38.071 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: 38 Temperature: 1.100000 Total energy: -822.340190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.340190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.940190 (E_RNA) where: Base-Base interactions energy: -460.613 where: short stacking energy: -198.602 Base-Backbone interact. energy: -1.351 local terms energy: -237.975681 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -51.320 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: -797.519123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.519123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.319123 (E_RNA) where: Base-Base interactions energy: -436.420 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.243 local terms energy: -227.656267 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -41.854 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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -764.786698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.786698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.586698 (E_RNA) where: Base-Base interactions energy: -440.821 where: short stacking energy: -181.885 Base-Backbone interact. energy: -0.229 local terms energy: -217.537302 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -41.129 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: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -720.908237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.908237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.708237 (E_RNA) where: Base-Base interactions energy: -402.618 where: short stacking energy: -153.339 Base-Backbone interact. energy: -1.376 local terms energy: -210.714085 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -43.953 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: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -635.102403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.102403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.302403 (E_RNA) where: Base-Base interactions energy: -350.663 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.523 local terms energy: -183.116561 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -29.071 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: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -682.613827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.613827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.213827 (E_RNA) where: Base-Base interactions energy: -363.377 where: short stacking energy: -139.307 Base-Backbone interact. energy: 2.680 local terms energy: -190.517297 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -34.264 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: 39 Temperature: 0.900000 Total energy: -1028.786172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.786172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.586172 (E_RNA) where: Base-Base interactions energy: -599.762 where: short stacking energy: -230.198 Base-Backbone interact. energy: 0.357 local terms energy: -287.181017 where: bonds (distance) C4'-P energy: -54.548 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -66.877 flat angles P-C4'-P energy: -43.769 tors. eta vs tors. theta energy: -66.745 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: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -923.884801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.884801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.284801 (E_RNA) where: Base-Base interactions energy: -540.064 where: short stacking energy: -233.011 Base-Backbone interact. energy: 0.835 local terms energy: -282.056459 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -62.568 flat angles C4'-P-C4' energy: -60.966 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -67.986 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: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -932.652101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.652101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.652101 (E_RNA) where: Base-Base interactions energy: -573.098 where: short stacking energy: -235.443 Base-Backbone interact. energy: -2.639 local terms energy: -257.915798 where: bonds (distance) C4'-P energy: -58.350 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -64.562 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: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -887.087471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.087471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.087471 (E_RNA) where: Base-Base interactions energy: -515.055 where: short stacking energy: -201.331 Base-Backbone interact. energy: 2.019 local terms energy: -239.051916 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -43.773 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: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -852.469365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.469365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.269365 (E_RNA) where: Base-Base interactions energy: -492.898 where: short stacking energy: -214.324 Base-Backbone interact. energy: -0.467 local terms energy: -234.904260 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -56.590 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: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -802.575685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.575685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.575685 (E_RNA) where: Base-Base interactions energy: -437.530 where: short stacking energy: -191.648 Base-Backbone interact. energy: -0.830 local terms energy: -229.215856 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -55.434 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: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -733.668441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.668441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.468441 (E_RNA) where: Base-Base interactions energy: -407.396 where: short stacking energy: -180.430 Base-Backbone interact. energy: -0.654 local terms energy: -219.417762 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -53.197 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -38.424 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: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -724.410641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.410641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.210641 (E_RNA) where: Base-Base interactions energy: -414.779 where: short stacking energy: -180.764 Base-Backbone interact. energy: -1.451 local terms energy: -201.980811 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -48.710 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: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -600.689523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.689523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.489523 (E_RNA) where: Base-Base interactions energy: -303.843 where: short stacking energy: -121.731 Base-Backbone interact. energy: 0.577 local terms energy: -200.223398 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -25.385 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: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -664.233759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.233759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.633759 (E_RNA) where: Base-Base interactions energy: -373.709 where: short stacking energy: -131.948 Base-Backbone interact. energy: 1.903 local terms energy: -171.827268 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -25.007 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: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1038.048384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.048384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.048384 (E_RNA) where: Base-Base interactions energy: -609.678 where: short stacking energy: -252.148 Base-Backbone interact. energy: -1.378 local terms energy: -282.992016 where: bonds (distance) C4'-P energy: -54.637 bonds (distance) P-C4' energy: -62.262 flat angles C4'-P-C4' energy: -63.290 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -69.757 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: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -912.269065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.269065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.869065 (E_RNA) where: Base-Base interactions energy: -538.724 where: short stacking energy: -216.770 Base-Backbone interact. energy: 3.344 local terms energy: -272.489036 where: bonds (distance) C4'-P energy: -59.323 bonds (distance) P-C4' energy: -58.961 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -60.364 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -933.188636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.188636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.988636 (E_RNA) where: Base-Base interactions energy: -577.441 where: short stacking energy: -235.337 Base-Backbone interact. energy: -0.988 local terms energy: -257.559639 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -68.529 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: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -883.728180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.728180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.128180 (E_RNA) where: Base-Base interactions energy: -492.193 where: short stacking energy: -202.213 Base-Backbone interact. energy: -2.056 local terms energy: -250.878698 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -59.427 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: 40 Temperature: 1.100000 Total energy: -835.959870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.959870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.959870 (E_RNA) where: Base-Base interactions energy: -459.283 where: short stacking energy: -185.077 Base-Backbone interact. energy: -1.400 local terms energy: -240.277328 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -57.763 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: 40 Temperature: 1.150000 Total energy: -815.578793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.578793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.978793 (E_RNA) where: Base-Base interactions energy: -460.951 where: short stacking energy: -184.737 Base-Backbone interact. energy: 1.707 local terms energy: -226.734211 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -48.046 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: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -739.129488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.129488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.129488 (E_RNA) where: Base-Base interactions energy: -415.585 where: short stacking energy: -178.813 Base-Backbone interact. energy: -0.439 local terms energy: -215.105661 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -662.351655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.351655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.551655 (E_RNA) where: Base-Base interactions energy: -361.796 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.598 local terms energy: -199.157138 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -41.660 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: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -679.659747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.659747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.059747 (E_RNA) where: Base-Base interactions energy: -356.463 where: short stacking energy: -137.408 Base-Backbone interact. energy: -0.755 local terms energy: -192.841356 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -33.219 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: 40 Temperature: 1.350000 Total energy: -632.389276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.389276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.389276 (E_RNA) where: Base-Base interactions energy: -368.302 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.867 local terms energy: -164.219515 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -34.079 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: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1037.403138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.403138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.003138 (E_RNA) where: Base-Base interactions energy: -628.698 where: short stacking energy: -266.991 Base-Backbone interact. energy: 0.538 local terms energy: -268.843447 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -45.411 tors. eta vs tors. theta energy: -67.141 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: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -952.146465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.146465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.546465 (E_RNA) where: Base-Base interactions energy: -580.481 where: short stacking energy: -243.604 Base-Backbone interact. energy: -1.798 local terms energy: -276.267876 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -72.835 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -909.363288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.363288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.763288 (E_RNA) where: Base-Base interactions energy: -556.305 where: short stacking energy: -239.143 Base-Backbone interact. energy: 1.022 local terms energy: -251.479760 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -55.647 flat angles C4'-P-C4' energy: -57.425 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -64.342 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: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -891.723632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.723632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.923632 (E_RNA) where: Base-Base interactions energy: -506.504 where: short stacking energy: -203.636 Base-Backbone interact. energy: -2.735 local terms energy: -245.684525 where: bonds (distance) C4'-P energy: -60.327 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -51.632 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: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -862.692791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.692791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.492791 (E_RNA) where: Base-Base interactions energy: -478.875 where: short stacking energy: -204.877 Base-Backbone interact. energy: -1.645 local terms energy: -257.972943 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -65.913 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: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -819.982626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.982626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.382626 (E_RNA) where: Base-Base interactions energy: -457.035 where: short stacking energy: -192.330 Base-Backbone interact. energy: -0.663 local terms energy: -241.684586 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -55.490 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: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -716.990523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.990523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.590523 (E_RNA) where: Base-Base interactions energy: -394.467 where: short stacking energy: -178.181 Base-Backbone interact. energy: -0.083 local terms energy: -218.039793 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -722.864806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.864806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.264806 (E_RNA) where: Base-Base interactions energy: -404.644 where: short stacking energy: -157.020 Base-Backbone interact. energy: 6.738 local terms energy: -195.359272 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -37.664 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: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -655.979028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.979028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.979028 (E_RNA) where: Base-Base interactions energy: -363.921 where: short stacking energy: -142.150 Base-Backbone interact. energy: 0.042 local terms energy: -184.099517 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -586.789157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.789157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.789157 (E_RNA) where: Base-Base interactions energy: -328.335 where: short stacking energy: -119.400 Base-Backbone interact. energy: -0.555 local terms energy: -167.899186 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -13.522 Dist. restrs. and SS energy: -90.000 (S_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: 42 Temperature: 0.900000 Total energy: -1031.172270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.172270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.972270 (E_RNA) where: Base-Base interactions energy: -615.178 where: short stacking energy: -238.951 Base-Backbone interact. energy: -2.796 local terms energy: -270.997849 where: bonds (distance) C4'-P energy: -60.061 bonds (distance) P-C4' energy: -55.950 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -64.167 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: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -972.109742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.109742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.109742 (E_RNA) where: Base-Base interactions energy: -599.214 where: short stacking energy: -244.856 Base-Backbone interact. energy: -1.683 local terms energy: -272.213271 where: bonds (distance) C4'-P energy: -59.856 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -63.850 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -69.169 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: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -917.953763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.953763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.153763 (E_RNA) where: Base-Base interactions energy: -558.916 where: short stacking energy: -233.390 Base-Backbone interact. energy: 0.542 local terms energy: -258.780398 where: bonds (distance) C4'-P energy: -55.522 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -60.588 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: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -886.882868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.882868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.282868 (E_RNA) where: Base-Base interactions energy: -502.482 where: short stacking energy: -214.590 Base-Backbone interact. energy: 1.501 local terms energy: -247.302423 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -58.260 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: 42 Temperature: 1.100000 Total energy: -845.305925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.305925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.705925 (E_RNA) where: Base-Base interactions energy: -478.658 where: short stacking energy: -199.587 Base-Backbone interact. energy: -2.012 local terms energy: -235.035539 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -52.869 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: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -843.886557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.886557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.086557 (E_RNA) where: Base-Base interactions energy: -473.098 where: short stacking energy: -197.130 Base-Backbone interact. energy: -0.631 local terms energy: -242.357384 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -65.204 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: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -740.841709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.841709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.241709 (E_RNA) where: Base-Base interactions energy: -403.540 where: short stacking energy: -185.697 Base-Backbone interact. energy: -0.289 local terms energy: -234.412917 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -57.569 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -57.609 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: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -698.980440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.980440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.980440 (E_RNA) where: Base-Base interactions energy: -360.720 where: short stacking energy: -142.822 Base-Backbone interact. energy: -0.378 local terms energy: -211.882187 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -28.635 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: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -659.834401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.834401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.634401 (E_RNA) where: Base-Base interactions energy: -346.158 where: short stacking energy: -146.886 Base-Backbone interact. energy: -0.475 local terms energy: -207.000968 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -564.605275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.605275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.805275 (E_RNA) where: Base-Base interactions energy: -316.931 where: short stacking energy: -127.549 Base-Backbone interact. energy: -0.464 local terms energy: -155.410425 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -17.133 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1021.117750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.117750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.117750 (E_RNA) where: Base-Base interactions energy: -613.304 where: short stacking energy: -235.103 Base-Backbone interact. energy: -2.794 local terms energy: -270.019578 where: bonds (distance) C4'-P energy: -57.680 bonds (distance) P-C4' energy: -57.689 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -63.062 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: 43 Temperature: 0.950000 Total energy: -954.481908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.481908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.481908 (E_RNA) where: Base-Base interactions energy: -587.365 where: short stacking energy: -231.410 Base-Backbone interact. energy: -1.502 local terms energy: -266.614609 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -57.481 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -63.694 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: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -914.895981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.895981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.895981 (E_RNA) where: Base-Base interactions energy: -551.081 where: short stacking energy: -229.929 Base-Backbone interact. energy: -1.972 local terms energy: -253.843314 where: bonds (distance) C4'-P energy: -55.879 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -60.599 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -881.279172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.279172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.479172 (E_RNA) where: Base-Base interactions energy: -500.017 where: short stacking energy: -202.328 Base-Backbone interact. energy: -0.161 local terms energy: -244.301033 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -47.427 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: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -866.107636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.107636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.507636 (E_RNA) where: Base-Base interactions energy: -509.071 where: short stacking energy: -194.592 Base-Backbone interact. energy: -0.865 local terms energy: -217.571700 where: bonds (distance) C4'-P energy: -53.856 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -41.832 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: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -816.149717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.149717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.149717 (E_RNA) where: Base-Base interactions energy: -471.489 where: short stacking energy: -201.353 Base-Backbone interact. energy: -0.079 local terms energy: -218.581463 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -61.533 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: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -764.443394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.443394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.043394 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -184.192 Base-Backbone interact. energy: -1.739 local terms energy: -221.338956 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -709.595000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.595000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.995000 (E_RNA) where: Base-Base interactions energy: -380.715 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.708 local terms energy: -198.571792 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -34.262 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: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -669.936712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.936712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.736712 (E_RNA) where: Base-Base interactions energy: -368.912 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.481 local terms energy: -194.343967 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -561.882178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.882178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.082178 (E_RNA) where: Base-Base interactions energy: -308.607 where: short stacking energy: -128.888 Base-Backbone interact. energy: 1.187 local terms energy: -162.662638 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: -91.800 (S_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: 44 Temperature: 0.900000 Total energy: -1019.217597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.217597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.217597 (E_RNA) where: Base-Base interactions energy: -598.984 where: short stacking energy: -245.528 Base-Backbone interact. energy: 1.948 local terms energy: -278.181397 where: bonds (distance) C4'-P energy: -56.330 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -58.437 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -78.409 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: 44 Temperature: 0.950000 Total energy: -969.624170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.624170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.224170 (E_RNA) where: Base-Base interactions energy: -609.114 where: short stacking energy: -247.710 Base-Backbone interact. energy: -1.767 local terms energy: -263.342426 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -59.064 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -66.674 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: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -910.846333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.846333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.646333 (E_RNA) where: Base-Base interactions energy: -563.113 where: short stacking energy: -232.579 Base-Backbone interact. energy: -1.448 local terms energy: -240.085444 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -57.852 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: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -896.583986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.583986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.783986 (E_RNA) where: Base-Base interactions energy: -520.943 where: short stacking energy: -205.655 Base-Backbone interact. energy: 0.219 local terms energy: -239.060591 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -54.454 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: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -878.999065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.999065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.399065 (E_RNA) where: Base-Base interactions energy: -516.340 where: short stacking energy: -202.844 Base-Backbone interact. energy: 2.107 local terms energy: -226.166489 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -42.255 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: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -824.145655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.145655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.145655 (E_RNA) where: Base-Base interactions energy: -458.168 where: short stacking energy: -199.713 Base-Backbone interact. energy: 0.157 local terms energy: -240.134735 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -67.491 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: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -753.198850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.198850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.798850 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -192.978 Base-Backbone interact. energy: -0.455 local terms energy: -214.079797 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -763.663371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.663371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.663371 (E_RNA) where: Base-Base interactions energy: -437.985 where: short stacking energy: -184.473 Base-Backbone interact. energy: 1.583 local terms energy: -201.261080 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -39.988 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: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -678.948002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.948002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.948002 (E_RNA) where: Base-Base interactions energy: -367.680 where: short stacking energy: -150.613 Base-Backbone interact. energy: -1.923 local terms energy: -201.345120 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -573.495365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.495365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.695365 (E_RNA) where: Base-Base interactions energy: -285.344 where: short stacking energy: -121.327 Base-Backbone interact. energy: 2.811 local terms energy: -199.162233 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: -91.800 (S_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: 45 Temperature: 0.900000 Total energy: -1026.015581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.015581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.615581 (E_RNA) where: Base-Base interactions energy: -603.601 where: short stacking energy: -248.283 Base-Backbone interact. energy: -0.271 local terms energy: -281.743032 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -68.642 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: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -946.615320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.615320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.215320 (E_RNA) where: Base-Base interactions energy: -606.256 where: short stacking energy: -237.628 Base-Backbone interact. energy: -1.680 local terms energy: -243.278504 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -69.666 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: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -891.314713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.314713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.714713 (E_RNA) where: Base-Base interactions energy: -534.538 where: short stacking energy: -229.033 Base-Backbone interact. energy: 2.020 local terms energy: -256.196093 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -42.484 tors. eta vs tors. theta energy: -64.261 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: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -892.312090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.312090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.112090 (E_RNA) where: Base-Base interactions energy: -515.354 where: short stacking energy: -188.159 Base-Backbone interact. energy: 0.219 local terms energy: -234.976386 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -39.784 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: 45 Temperature: 1.100000 Total energy: -887.033939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.033939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.233939 (E_RNA) where: Base-Base interactions energy: -531.610 where: short stacking energy: -208.432 Base-Backbone interact. energy: -0.290 local terms energy: -227.333655 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -57.180 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: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -828.613817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.613817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.413817 (E_RNA) where: Base-Base interactions energy: -479.342 where: short stacking energy: -202.250 Base-Backbone interact. energy: -0.140 local terms energy: -215.932468 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -58.784 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: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -717.305324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.305324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.305324 (E_RNA) where: Base-Base interactions energy: -412.818 where: short stacking energy: -176.895 Base-Backbone interact. energy: -2.216 local terms energy: -194.270923 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -717.494646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.494646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.694646 (E_RNA) where: Base-Base interactions energy: -383.310 where: short stacking energy: -157.214 Base-Backbone interact. energy: 0.375 local terms energy: -197.759412 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -31.297 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: 45 Temperature: 1.300000 Total energy: -657.116339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.116339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.916339 (E_RNA) where: Base-Base interactions energy: -353.921 where: short stacking energy: -156.253 Base-Backbone interact. energy: -0.705 local terms energy: -205.290246 where: bonds (distance) C4'-P energy: -54.344 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -25.397 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: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -535.708712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.708712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.908712 (E_RNA) where: Base-Base interactions energy: -250.415 where: short stacking energy: -96.685 Base-Backbone interact. energy: -0.218 local terms energy: -193.275208 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1014.254183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.254183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.054183 (E_RNA) where: Base-Base interactions energy: -611.864 where: short stacking energy: -247.334 Base-Backbone interact. energy: 0.275 local terms energy: -260.465023 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -70.426 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: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -947.537658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.537658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.137658 (E_RNA) where: Base-Base interactions energy: -599.985 where: short stacking energy: -247.023 Base-Backbone interact. energy: -0.092 local terms energy: -252.060831 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -64.406 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: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -922.898747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.898747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.698747 (E_RNA) where: Base-Base interactions energy: -530.329 where: short stacking energy: -210.674 Base-Backbone interact. energy: -1.715 local terms energy: -248.654486 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -56.205 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -48.908 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: 46 Temperature: 1.050000 Total energy: -903.796982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.796982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.796982 (E_RNA) where: Base-Base interactions energy: -542.880 where: short stacking energy: -223.279 Base-Backbone interact. energy: 3.288 local terms energy: -256.205247 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -58.371 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -66.627 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -899.110695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.110695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.910695 (E_RNA) where: Base-Base interactions energy: -538.518 where: short stacking energy: -228.505 Base-Backbone interact. energy: 1.988 local terms energy: -229.381137 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -60.560 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: 46 Temperature: 1.150000 Total energy: -829.717109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.717109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.317109 (E_RNA) where: Base-Base interactions energy: -472.082 where: short stacking energy: -204.249 Base-Backbone interact. energy: -0.674 local terms energy: -225.561246 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -64.150 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -838.465784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.465784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.465784 (E_RNA) where: Base-Base interactions energy: -465.305 where: short stacking energy: -196.777 Base-Backbone interact. energy: -0.851 local terms energy: -237.309703 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -51.525 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: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -708.769942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.769942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.169942 (E_RNA) where: Base-Base interactions energy: -395.289 where: short stacking energy: -173.757 Base-Backbone interact. energy: -0.835 local terms energy: -210.046198 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -56.485 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -50.147 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: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -652.700723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.700723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.700723 (E_RNA) where: Base-Base interactions energy: -342.751 where: short stacking energy: -144.166 Base-Backbone interact. energy: -0.488 local terms energy: -201.461043 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -554.385951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.385951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.785951 (E_RNA) where: Base-Base interactions energy: -282.647 where: short stacking energy: -118.379 Base-Backbone interact. energy: -0.221 local terms energy: -177.918469 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1031.800715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.800715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.600715 (E_RNA) where: Base-Base interactions energy: -606.307 where: short stacking energy: -249.527 Base-Backbone interact. energy: -0.877 local terms energy: -282.416970 where: bonds (distance) C4'-P energy: -56.328 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -61.087 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -72.779 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: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -984.585678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.585678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.985678 (E_RNA) where: Base-Base interactions energy: -615.256 where: short stacking energy: -256.802 Base-Backbone interact. energy: -2.726 local terms energy: -264.003449 where: bonds (distance) C4'-P energy: -59.132 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -73.531 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: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -902.728592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.728592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.728592 (E_RNA) where: Base-Base interactions energy: -504.968 where: short stacking energy: -216.470 Base-Backbone interact. energy: -2.172 local terms energy: -251.588468 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -59.212 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -51.714 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: 47 Temperature: 1.050000 Total energy: -921.109906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.109906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.909906 (E_RNA) where: Base-Base interactions energy: -550.660 where: short stacking energy: -240.371 Base-Backbone interact. energy: -1.622 local terms energy: -262.628643 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -70.771 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: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -879.427888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.427888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.427888 (E_RNA) where: Base-Base interactions energy: -511.086 where: short stacking energy: -197.363 Base-Backbone interact. energy: 0.030 local terms energy: -233.371411 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -50.719 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: 47 Temperature: 1.150000 Total energy: -830.073242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.073242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.873242 (E_RNA) where: Base-Base interactions energy: -460.268 where: short stacking energy: -211.297 Base-Backbone interact. energy: -0.516 local terms energy: -245.089969 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -56.640 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -65.012 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: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -827.423093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.423093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.223093 (E_RNA) where: Base-Base interactions energy: -465.699 where: short stacking energy: -178.417 Base-Backbone interact. energy: 0.570 local terms energy: -220.094515 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -45.508 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: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -704.891475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.891475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.891475 (E_RNA) where: Base-Base interactions energy: -392.928 where: short stacking energy: -171.443 Base-Backbone interact. energy: 0.071 local terms energy: -213.034351 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -42.096 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: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -650.152843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.152843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.752843 (E_RNA) where: Base-Base interactions energy: -358.195 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.357 local terms energy: -187.200521 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -593.349362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.349362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.349362 (E_RNA) where: Base-Base interactions energy: -309.229 where: short stacking energy: -134.281 Base-Backbone interact. energy: 1.346 local terms energy: -177.466603 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1028.420123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.420123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.020123 (E_RNA) where: Base-Base interactions energy: -601.161 where: short stacking energy: -259.062 Base-Backbone interact. energy: -0.503 local terms energy: -286.356157 where: bonds (distance) C4'-P energy: -57.516 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -63.162 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -71.388 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: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -978.753890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.753890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.953890 (E_RNA) where: Base-Base interactions energy: -603.955 where: short stacking energy: -245.076 Base-Backbone interact. energy: 0.238 local terms energy: -274.237732 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -57.186 flat angles P-C4'-P energy: -46.845 tors. eta vs tors. theta energy: -62.593 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: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -901.154421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.154421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.354421 (E_RNA) where: Base-Base interactions energy: -506.372 where: short stacking energy: -210.844 Base-Backbone interact. energy: 0.386 local terms energy: -258.368335 where: bonds (distance) C4'-P energy: -60.023 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -50.777 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: 48 Temperature: 1.050000 Total energy: -893.041891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.041891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.641891 (E_RNA) where: Base-Base interactions energy: -530.525 where: short stacking energy: -216.397 Base-Backbone interact. energy: -3.342 local terms energy: -254.775057 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -69.437 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -864.552785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.552785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.552785 (E_RNA) where: Base-Base interactions energy: -495.511 where: short stacking energy: -213.085 Base-Backbone interact. energy: -0.445 local terms energy: -233.597290 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -55.539 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -54.282 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: 48 Temperature: 1.150000 Total energy: -840.333136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.333136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.933136 (E_RNA) where: Base-Base interactions energy: -481.541 where: short stacking energy: -202.584 Base-Backbone interact. energy: -0.762 local terms energy: -226.629970 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -57.704 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -844.798537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.798537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.598537 (E_RNA) where: Base-Base interactions energy: -477.361 where: short stacking energy: -190.705 Base-Backbone interact. energy: -0.577 local terms energy: -224.660452 where: bonds (distance) C4'-P energy: -55.263 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -43.728 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: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -693.472581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.472581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.472581 (E_RNA) where: Base-Base interactions energy: -394.157 where: short stacking energy: -163.801 Base-Backbone interact. energy: 0.157 local terms energy: -191.472215 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -667.126300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.126300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.726300 (E_RNA) where: Base-Base interactions energy: -370.973 where: short stacking energy: -166.599 Base-Backbone interact. energy: -1.609 local terms energy: -190.144499 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -601.935306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.935306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.535306 (E_RNA) where: Base-Base interactions energy: -341.286 where: short stacking energy: -139.744 Base-Backbone interact. energy: -0.902 local terms energy: -164.347101 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1033.838084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.838084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.238084 (E_RNA) where: Base-Base interactions energy: -590.623 where: short stacking energy: -255.348 Base-Backbone interact. energy: -1.033 local terms energy: -303.581813 where: bonds (distance) C4'-P energy: -65.064 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -59.272 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -74.355 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: 49 Temperature: 0.950000 Total energy: -967.596264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.596264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.396264 (E_RNA) where: Base-Base interactions energy: -603.265 where: short stacking energy: -248.891 Base-Backbone interact. energy: -1.576 local terms energy: -265.555644 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -58.454 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -70.880 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: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -907.821889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.821889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.421889 (E_RNA) where: Base-Base interactions energy: -533.050 where: short stacking energy: -214.816 Base-Backbone interact. energy: -2.658 local terms energy: -231.713849 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -55.593 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -50.436 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: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -882.082489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.082489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.882489 (E_RNA) where: Base-Base interactions energy: -513.154 where: short stacking energy: -220.819 Base-Backbone interact. energy: -2.680 local terms energy: -260.048140 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -63.937 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: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -887.235217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.235217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.035217 (E_RNA) where: Base-Base interactions energy: -510.833 where: short stacking energy: -200.513 Base-Backbone interact. energy: -0.026 local terms energy: -234.176727 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -59.941 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: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -833.949592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.949592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.349592 (E_RNA) where: Base-Base interactions energy: -477.684 where: short stacking energy: -187.603 Base-Backbone interact. energy: -1.218 local terms energy: -216.446941 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -45.872 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: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -816.930071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.930071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.930071 (E_RNA) where: Base-Base interactions energy: -463.845 where: short stacking energy: -187.834 Base-Backbone interact. energy: -2.525 local terms energy: -215.560610 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -50.774 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: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -702.635550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.635550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.435550 (E_RNA) where: Base-Base interactions energy: -377.860 where: short stacking energy: -161.456 Base-Backbone interact. energy: -1.216 local terms energy: -217.360137 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -38.463 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: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -665.360277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.360277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.160277 (E_RNA) where: Base-Base interactions energy: -357.349 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.268 local terms energy: -201.542931 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -665.266766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.266766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.266766 (E_RNA) where: Base-Base interactions energy: -373.496 where: short stacking energy: -157.760 Base-Backbone interact. energy: -1.716 local terms energy: -182.054932 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1010.069501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.069501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.269501 (E_RNA) where: Base-Base interactions energy: -618.115 where: short stacking energy: -272.171 Base-Backbone interact. energy: -1.987 local terms energy: -289.166850 where: bonds (distance) C4'-P energy: -54.695 bonds (distance) P-C4' energy: -60.185 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -42.134 tors. eta vs tors. theta energy: -72.791 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: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1011.326028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.326028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.926028 (E_RNA) where: Base-Base interactions energy: -615.995 where: short stacking energy: -235.529 Base-Backbone interact. energy: 0.022 local terms energy: -254.952248 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -56.805 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: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -931.517753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.517753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.517753 (E_RNA) where: Base-Base interactions energy: -535.027 where: short stacking energy: -208.405 Base-Backbone interact. energy: -2.494 local terms energy: -249.996562 where: bonds (distance) C4'-P energy: -51.788 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -57.456 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: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -900.146852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.146852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.946852 (E_RNA) where: Base-Base interactions energy: -532.956 where: short stacking energy: -225.734 Base-Backbone interact. energy: -0.787 local terms energy: -260.203516 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -56.576 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -73.850 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: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -922.917924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.917924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.517924 (E_RNA) where: Base-Base interactions energy: -521.162 where: short stacking energy: -226.585 Base-Backbone interact. energy: -1.694 local terms energy: -259.661722 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -69.986 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: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -866.915776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.915776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.515776 (E_RNA) where: Base-Base interactions energy: -503.140 where: short stacking energy: -205.785 Base-Backbone interact. energy: 0.896 local terms energy: -224.271066 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -48.380 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: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -778.125547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.125547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.925547 (E_RNA) where: Base-Base interactions energy: -436.627 where: short stacking energy: -187.764 Base-Backbone interact. energy: -1.333 local terms energy: -215.965260 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -47.566 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: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -698.915758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.915758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.715758 (E_RNA) where: Base-Base interactions energy: -391.995 where: short stacking energy: -185.022 Base-Backbone interact. energy: 0.855 local terms energy: -210.575899 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -48.882 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: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -664.899934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.899934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.899934 (E_RNA) where: Base-Base interactions energy: -352.753 where: short stacking energy: -150.002 Base-Backbone interact. energy: 0.136 local terms energy: -204.282863 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -685.239314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.239314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.839314 (E_RNA) where: Base-Base interactions energy: -378.101 where: short stacking energy: -149.452 Base-Backbone interact. energy: -1.751 local terms energy: -200.987803 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -988.197225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.197225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.197225 (E_RNA) where: Base-Base interactions energy: -604.059 where: short stacking energy: -245.902 Base-Backbone interact. energy: -2.558 local terms energy: -282.580538 where: bonds (distance) C4'-P energy: -54.963 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -71.395 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: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1013.655709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.655709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.455709 (E_RNA) where: Base-Base interactions energy: -600.006 where: short stacking energy: -254.055 Base-Backbone interact. energy: -0.041 local terms energy: -271.408810 where: bonds (distance) C4'-P energy: -59.236 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -66.115 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: 51 Temperature: 1.000000 Total energy: -947.726894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.726894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.326894 (E_RNA) where: Base-Base interactions energy: -541.047 where: short stacking energy: -222.299 Base-Backbone interact. energy: -1.664 local terms energy: -264.616101 where: bonds (distance) C4'-P energy: -56.476 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -64.930 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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -912.971069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.971069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.571069 (E_RNA) where: Base-Base interactions energy: -526.269 where: short stacking energy: -225.002 Base-Backbone interact. energy: -0.652 local terms energy: -245.650129 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -61.747 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: 51 Temperature: 1.100000 Total energy: -880.341372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.341372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.141372 (E_RNA) where: Base-Base interactions energy: -523.035 where: short stacking energy: -212.092 Base-Backbone interact. energy: 0.476 local terms energy: -251.582318 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -55.138 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: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -847.544655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.544655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.144655 (E_RNA) where: Base-Base interactions energy: -477.530 where: short stacking energy: -208.110 Base-Backbone interact. energy: 0.228 local terms energy: -229.842874 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -51.908 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: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -782.286529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.286529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.686529 (E_RNA) where: Base-Base interactions energy: -451.165 where: short stacking energy: -178.692 Base-Backbone interact. energy: -0.970 local terms energy: -209.551555 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -42.688 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: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -730.958605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.958605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.558605 (E_RNA) where: Base-Base interactions energy: -398.782 where: short stacking energy: -172.142 Base-Backbone interact. energy: 1.312 local terms energy: -229.088746 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -664.973329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.973329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.373329 (E_RNA) where: Base-Base interactions energy: -372.836 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.973 local terms energy: -188.563658 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -34.883 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: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -663.977040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.977040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.177040 (E_RNA) where: Base-Base interactions energy: -369.252 where: short stacking energy: -155.732 Base-Backbone interact. energy: 1.006 local terms energy: -194.931344 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1039.775257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.775257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.375257 (E_RNA) where: Base-Base interactions energy: -608.283 where: short stacking energy: -263.335 Base-Backbone interact. energy: 1.620 local terms energy: -292.711924 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -58.586 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -43.217 tors. eta vs tors. theta energy: -73.482 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -967.900132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.900132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.900132 (E_RNA) where: Base-Base interactions energy: -599.245 where: short stacking energy: -242.330 Base-Backbone interact. energy: -2.276 local terms energy: -267.379215 where: bonds (distance) C4'-P energy: -55.879 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -62.460 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -68.730 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: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -936.522108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.522108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.922108 (E_RNA) where: Base-Base interactions energy: -531.881 where: short stacking energy: -225.196 Base-Backbone interact. energy: 1.235 local terms energy: -267.275771 where: bonds (distance) C4'-P energy: -59.619 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -61.315 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -67.812 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -932.552631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.552631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.352631 (E_RNA) where: Base-Base interactions energy: -538.812 where: short stacking energy: -222.912 Base-Backbone interact. energy: -1.662 local terms energy: -249.878182 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -60.670 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -61.672 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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -887.162274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.162274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.762274 (E_RNA) where: Base-Base interactions energy: -508.875 where: short stacking energy: -215.760 Base-Backbone interact. energy: -0.001 local terms energy: -237.886790 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -57.615 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: 52 Temperature: 1.150000 Total energy: -795.936971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.936971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.736971 (E_RNA) where: Base-Base interactions energy: -464.222 where: short stacking energy: -194.594 Base-Backbone interact. energy: 0.886 local terms energy: -226.400291 where: bonds (distance) C4'-P energy: -60.121 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -51.659 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: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -790.979037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.979037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.779037 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -172.142 Base-Backbone interact. energy: -1.164 local terms energy: -227.927670 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -52.515 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: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -696.161664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.161664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.361664 (E_RNA) where: Base-Base interactions energy: -372.387 where: short stacking energy: -168.029 Base-Backbone interact. energy: -1.074 local terms energy: -221.901107 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -38.450 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: 52 Temperature: 1.300000 Total energy: -678.881902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.881902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.681902 (E_RNA) where: Base-Base interactions energy: -370.294 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.822 local terms energy: -201.565623 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -665.064181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.064181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.464181 (E_RNA) where: Base-Base interactions energy: -379.580 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.559 local terms energy: -182.324513 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -29.711 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: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1045.171576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.171576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.171576 (E_RNA) where: Base-Base interactions energy: -603.826 where: short stacking energy: -253.186 Base-Backbone interact. energy: 0.188 local terms energy: -297.533409 where: bonds (distance) C4'-P energy: -60.334 bonds (distance) P-C4' energy: -62.999 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -79.934 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: 53 Temperature: 0.950000 Total energy: -973.091586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.091586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.891586 (E_RNA) where: Base-Base interactions energy: -605.766 where: short stacking energy: -258.107 Base-Backbone interact. energy: -2.491 local terms energy: -267.634229 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -58.989 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -69.086 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: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -943.208674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.208674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.008674 (E_RNA) where: Base-Base interactions energy: -516.069 where: short stacking energy: -221.648 Base-Backbone interact. energy: -1.085 local terms energy: -283.854461 where: bonds (distance) C4'-P energy: -62.500 bonds (distance) P-C4' energy: -57.074 flat angles C4'-P-C4' energy: -62.401 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -65.628 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: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -936.928378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.928378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.328378 (E_RNA) where: Base-Base interactions energy: -546.043 where: short stacking energy: -229.729 Base-Backbone interact. energy: -0.827 local terms energy: -251.458642 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -59.661 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: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -878.085641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.085641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.885641 (E_RNA) where: Base-Base interactions energy: -512.869 where: short stacking energy: -189.555 Base-Backbone interact. energy: 3.911 local terms energy: -226.928212 where: bonds (distance) C4'-P energy: -56.830 bonds (distance) P-C4' energy: -58.255 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -37.589 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: 53 Temperature: 1.150000 Total energy: -791.837864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.837864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.037864 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -185.540 Base-Backbone interact. energy: -2.371 local terms energy: -225.936400 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -54.241 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: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -776.839831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.839831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.639831 (E_RNA) where: Base-Base interactions energy: -434.000 where: short stacking energy: -190.888 Base-Backbone interact. energy: -1.513 local terms energy: -235.126564 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -54.358 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: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -680.564976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.564976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.764976 (E_RNA) where: Base-Base interactions energy: -397.314 where: short stacking energy: -184.262 Base-Backbone interact. energy: -1.511 local terms energy: -180.939908 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -45.657 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: 53 Temperature: 1.300000 Total energy: -663.748182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.748182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.148182 (E_RNA) where: Base-Base interactions energy: -348.789 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.162 local terms energy: -212.197053 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -37.566 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: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -643.519406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.519406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.119406 (E_RNA) where: Base-Base interactions energy: -362.673 where: short stacking energy: -141.281 Base-Backbone interact. energy: -1.062 local terms energy: -175.384503 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1037.925950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.925950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.925950 (E_RNA) where: Base-Base interactions energy: -611.763 where: short stacking energy: -259.694 Base-Backbone interact. energy: -1.001 local terms energy: -281.161553 where: bonds (distance) C4'-P energy: -55.027 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -79.414 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: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -978.945878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.945878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.945878 (E_RNA) where: Base-Base interactions energy: -590.398 where: short stacking energy: -253.072 Base-Backbone interact. energy: -1.207 local terms energy: -288.340689 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -59.426 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -44.625 tors. eta vs tors. theta energy: -71.631 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: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -944.625588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.625588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.425588 (E_RNA) where: Base-Base interactions energy: -533.306 where: short stacking energy: -225.390 Base-Backbone interact. energy: -0.549 local terms energy: -268.570578 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -59.690 flat angles P-C4'-P energy: -43.153 tors. eta vs tors. theta energy: -61.309 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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -902.583265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.583265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.183265 (E_RNA) where: Base-Base interactions energy: -509.521 where: short stacking energy: -215.462 Base-Backbone interact. energy: -0.167 local terms energy: -252.495692 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -56.662 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: 54 Temperature: 1.100000 Total energy: -838.861190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.861190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.861190 (E_RNA) where: Base-Base interactions energy: -489.060 where: short stacking energy: -193.389 Base-Backbone interact. energy: 1.153 local terms energy: -215.954064 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -50.478 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: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -841.971601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.971601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.371601 (E_RNA) where: Base-Base interactions energy: -480.327 where: short stacking energy: -202.894 Base-Backbone interact. energy: 1.004 local terms energy: -224.048006 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -50.652 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: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -795.553969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.553969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.353969 (E_RNA) where: Base-Base interactions energy: -462.590 where: short stacking energy: -185.352 Base-Backbone interact. energy: -2.309 local terms energy: -224.455159 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -46.008 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: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -707.106718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.106718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.906718 (E_RNA) where: Base-Base interactions energy: -380.424 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.636 local terms energy: -219.846839 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -42.407 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: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -664.553100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.553100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.153100 (E_RNA) where: Base-Base interactions energy: -370.348 where: short stacking energy: -155.143 Base-Backbone interact. energy: 0.772 local terms energy: -190.576696 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -595.393188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.393188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.393188 (E_RNA) where: Base-Base interactions energy: -304.661 where: short stacking energy: -134.707 Base-Backbone interact. energy: -0.632 local terms energy: -182.100031 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -24.798 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1049.541833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.541833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.341833 (E_RNA) where: Base-Base interactions energy: -617.061 where: short stacking energy: -260.566 Base-Backbone interact. energy: -1.488 local terms energy: -288.793118 where: bonds (distance) C4'-P energy: -57.972 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -40.627 tors. eta vs tors. theta energy: -75.205 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: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -968.119970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.119970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.919970 (E_RNA) where: Base-Base interactions energy: -581.365 where: short stacking energy: -252.283 Base-Backbone interact. energy: -0.074 local terms energy: -289.480158 where: bonds (distance) C4'-P energy: -55.591 bonds (distance) P-C4' energy: -59.042 flat angles C4'-P-C4' energy: -64.421 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -71.801 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: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -962.014669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.014669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.014669 (E_RNA) where: Base-Base interactions energy: -565.482 where: short stacking energy: -231.388 Base-Backbone interact. energy: -0.824 local terms energy: -251.708523 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -68.398 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: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -886.830200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.830200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.830200 (E_RNA) where: Base-Base interactions energy: -500.404 where: short stacking energy: -215.324 Base-Backbone interact. energy: -0.603 local terms energy: -241.823027 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -59.175 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -59.824 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: 55 Temperature: 1.100000 Total energy: -814.576602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.576602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.976602 (E_RNA) where: Base-Base interactions energy: -453.151 where: short stacking energy: -172.479 Base-Backbone interact. energy: 1.696 local terms energy: -224.521133 where: bonds (distance) C4'-P energy: -48.998 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -40.352 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: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -817.666086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.666086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.466086 (E_RNA) where: Base-Base interactions energy: -468.048 where: short stacking energy: -183.425 Base-Backbone interact. energy: -2.119 local terms energy: -205.299119 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -35.898 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: 55 Temperature: 1.200000 Total energy: -785.928081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.928081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.728081 (E_RNA) where: Base-Base interactions energy: -451.560 where: short stacking energy: -191.859 Base-Backbone interact. energy: -0.883 local terms energy: -227.285134 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -56.819 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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -695.245296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.245296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.845296 (E_RNA) where: Base-Base interactions energy: -388.196 where: short stacking energy: -138.660 Base-Backbone interact. energy: 1.276 local terms energy: -203.925828 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -688.612153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.612153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.812153 (E_RNA) where: Base-Base interactions energy: -351.323 where: short stacking energy: -155.788 Base-Backbone interact. energy: -1.537 local terms energy: -234.951583 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -51.328 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: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -646.712606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.712606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.712606 (E_RNA) where: Base-Base interactions energy: -359.724 where: short stacking energy: -153.458 Base-Backbone interact. energy: 0.585 local terms energy: -179.573799 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1035.019370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.019370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.019370 (E_RNA) where: Base-Base interactions energy: -611.392 where: short stacking energy: -256.859 Base-Backbone interact. energy: 0.306 local terms energy: -279.933554 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -61.985 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -72.526 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: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -962.945009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.945009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.745009 (E_RNA) where: Base-Base interactions energy: -594.515 where: short stacking energy: -240.639 Base-Backbone interact. energy: -1.347 local terms energy: -269.882748 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -65.186 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: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -963.770692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.770692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.770692 (E_RNA) where: Base-Base interactions energy: -558.057 where: short stacking energy: -245.874 Base-Backbone interact. energy: -1.914 local terms energy: -259.799653 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -64.053 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -864.908494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.908494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.508494 (E_RNA) where: Base-Base interactions energy: -485.325 where: short stacking energy: -226.897 Base-Backbone interact. energy: 0.168 local terms energy: -248.351417 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -59.052 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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -856.283841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.283841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.483841 (E_RNA) where: Base-Base interactions energy: -483.210 where: short stacking energy: -171.496 Base-Backbone interact. energy: -1.145 local terms energy: -235.128885 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -42.092 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: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -840.786197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.786197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.386197 (E_RNA) where: Base-Base interactions energy: -465.857 where: short stacking energy: -181.979 Base-Backbone interact. energy: 0.669 local terms energy: -235.197570 where: bonds (distance) C4'-P energy: -54.276 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -55.764 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: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -782.408153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.408153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.208153 (E_RNA) where: Base-Base interactions energy: -444.062 where: short stacking energy: -178.652 Base-Backbone interact. energy: -0.907 local terms energy: -231.239224 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -44.922 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: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -712.455670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.455670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.455670 (E_RNA) where: Base-Base interactions energy: -412.467 where: short stacking energy: -169.930 Base-Backbone interact. energy: -1.011 local terms energy: -190.977654 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -691.788560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.788560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.388560 (E_RNA) where: Base-Base interactions energy: -389.091 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.676 local terms energy: -197.621670 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -668.528329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.528329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.928329 (E_RNA) where: Base-Base interactions energy: -368.242 where: short stacking energy: -145.095 Base-Backbone interact. energy: 3.206 local terms energy: -200.892180 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -25.979 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: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1038.830798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.830798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.830798 (E_RNA) where: Base-Base interactions energy: -601.801 where: short stacking energy: -246.316 Base-Backbone interact. energy: -1.617 local terms energy: -291.413016 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -46.706 tors. eta vs tors. theta energy: -71.816 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: 57 Temperature: 0.950000 Total energy: -962.234525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.234525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.234525 (E_RNA) where: Base-Base interactions energy: -605.394 where: short stacking energy: -244.044 Base-Backbone interact. energy: -0.819 local terms energy: -257.021475 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -69.922 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: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -973.273186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.273186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.873186 (E_RNA) where: Base-Base interactions energy: -547.856 where: short stacking energy: -244.135 Base-Backbone interact. energy: -0.654 local terms energy: -284.363677 where: bonds (distance) C4'-P energy: -55.458 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -43.149 tors. eta vs tors. theta energy: -73.951 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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -909.664892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.664892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.464892 (E_RNA) where: Base-Base interactions energy: -536.597 where: short stacking energy: -225.039 Base-Backbone interact. energy: -2.360 local terms energy: -228.507910 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -45.793 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: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -878.630654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.630654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.430654 (E_RNA) where: Base-Base interactions energy: -511.077 where: short stacking energy: -221.408 Base-Backbone interact. energy: -0.325 local terms energy: -234.027967 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -59.462 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: 57 Temperature: 1.150000 Total energy: -805.418974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.418974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.218974 (E_RNA) where: Base-Base interactions energy: -469.865 where: short stacking energy: -196.030 Base-Backbone interact. energy: -1.065 local terms energy: -228.288591 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -50.459 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: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -828.353884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.353884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.753884 (E_RNA) where: Base-Base interactions energy: -461.815 where: short stacking energy: -192.321 Base-Backbone interact. energy: 0.533 local terms energy: -228.472630 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -50.659 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: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -714.848803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.848803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.648803 (E_RNA) where: Base-Base interactions energy: -398.246 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.327 local terms energy: -210.075727 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -39.616 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: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -634.172387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.172387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.772387 (E_RNA) where: Base-Base interactions energy: -338.044 where: short stacking energy: -134.446 Base-Backbone interact. energy: 1.165 local terms energy: -192.893546 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -663.599230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.599230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.199230 (E_RNA) where: Base-Base interactions energy: -366.009 where: short stacking energy: -140.637 Base-Backbone interact. energy: -1.572 local terms energy: -191.618625 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1037.578969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.578969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.578969 (E_RNA) where: Base-Base interactions energy: -608.181 where: short stacking energy: -261.962 Base-Backbone interact. energy: -0.189 local terms energy: -285.208878 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -77.148 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: 58 Temperature: 0.950000 Total energy: -964.164639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.164639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.964639 (E_RNA) where: Base-Base interactions energy: -594.281 where: short stacking energy: -240.761 Base-Backbone interact. energy: -2.381 local terms energy: -270.301684 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -65.818 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: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -979.593960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.593960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.993960 (E_RNA) where: Base-Base interactions energy: -574.313 where: short stacking energy: -237.041 Base-Backbone interact. energy: -0.919 local terms energy: -265.762418 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -67.167 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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -888.661809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.661809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.061809 (E_RNA) where: Base-Base interactions energy: -517.385 where: short stacking energy: -204.314 Base-Backbone interact. energy: -2.107 local terms energy: -230.570567 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -51.474 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: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -851.101470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.101470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.701470 (E_RNA) where: Base-Base interactions energy: -488.422 where: short stacking energy: -202.602 Base-Backbone interact. energy: 0.560 local terms energy: -258.840039 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -59.728 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -55.905 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -831.324887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.324887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.524887 (E_RNA) where: Base-Base interactions energy: -472.306 where: short stacking energy: -192.717 Base-Backbone interact. energy: -0.758 local terms energy: -221.460425 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -49.437 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: 58 Temperature: 1.200000 Total energy: -823.534926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.534926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.734926 (E_RNA) where: Base-Base interactions energy: -473.486 where: short stacking energy: -192.685 Base-Backbone interact. energy: 1.101 local terms energy: -214.350148 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -46.209 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: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -734.908976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.908976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.508976 (E_RNA) where: Base-Base interactions energy: -416.816 where: short stacking energy: -196.983 Base-Backbone interact. energy: -2.394 local terms energy: -211.298855 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -633.203408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.203408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.403408 (E_RNA) where: Base-Base interactions energy: -345.160 where: short stacking energy: -147.039 Base-Backbone interact. energy: 4.038 local terms energy: -191.280646 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -29.085 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: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -614.282672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.282672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.682672 (E_RNA) where: Base-Base interactions energy: -341.888 where: short stacking energy: -134.878 Base-Backbone interact. energy: 2.801 local terms energy: -172.596002 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -31.045 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: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1042.929147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.929147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.929147 (E_RNA) where: Base-Base interactions energy: -611.542 where: short stacking energy: -245.423 Base-Backbone interact. energy: 3.373 local terms energy: -290.760602 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -56.784 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -44.862 tors. eta vs tors. theta energy: -77.585 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: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1002.187282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.187282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.187282 (E_RNA) where: Base-Base interactions energy: -570.203 where: short stacking energy: -245.010 Base-Backbone interact. energy: -2.425 local terms energy: -285.559404 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -76.760 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -937.556789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.556789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.556789 (E_RNA) where: Base-Base interactions energy: -593.525 where: short stacking energy: -237.688 Base-Backbone interact. energy: -0.612 local terms energy: -244.419486 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -60.594 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: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -879.063742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.063742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.063742 (E_RNA) where: Base-Base interactions energy: -492.720 where: short stacking energy: -192.307 Base-Backbone interact. energy: -1.949 local terms energy: -240.394882 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -48.562 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: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -837.741216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.741216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.541216 (E_RNA) where: Base-Base interactions energy: -477.907 where: short stacking energy: -200.760 Base-Backbone interact. energy: -0.753 local terms energy: -252.881599 where: bonds (distance) C4'-P energy: -57.085 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -56.132 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: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -846.482717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.482717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.482717 (E_RNA) where: Base-Base interactions energy: -480.352 where: short stacking energy: -194.926 Base-Backbone interact. energy: 0.279 local terms energy: -231.410204 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -48.317 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: 59 Temperature: 1.200000 Total energy: -862.899864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.899864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.299864 (E_RNA) where: Base-Base interactions energy: -505.142 where: short stacking energy: -213.693 Base-Backbone interact. energy: -1.484 local terms energy: -226.674016 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -57.730 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: 59 Temperature: 1.250000 Total energy: -703.005745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.005745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.205745 (E_RNA) where: Base-Base interactions energy: -392.336 where: short stacking energy: -160.902 Base-Backbone interact. energy: 0.343 local terms energy: -210.212203 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -40.517 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: 59 Temperature: 1.300000 Total energy: -684.083379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.083379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.883379 (E_RNA) where: Base-Base interactions energy: -388.789 where: short stacking energy: -162.450 Base-Backbone interact. energy: -1.023 local terms energy: -188.070747 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -632.904394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.904394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.704394 (E_RNA) where: Base-Base interactions energy: -352.431 where: short stacking energy: -141.697 Base-Backbone interact. energy: -1.789 local terms energy: -172.483948 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -30.693 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: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1046.017884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.017884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.617884 (E_RNA) where: Base-Base interactions energy: -612.173 where: short stacking energy: -268.162 Base-Backbone interact. energy: -1.450 local terms energy: -291.994790 where: bonds (distance) C4'-P energy: -60.081 bonds (distance) P-C4' energy: -58.237 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -77.924 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: 60 Temperature: 0.950000 Total energy: -1012.105391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.105391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.105391 (E_RNA) where: Base-Base interactions energy: -588.431 where: short stacking energy: -253.165 Base-Backbone interact. energy: -1.039 local terms energy: -278.635699 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -64.291 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -74.316 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: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -935.111001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.111001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.111001 (E_RNA) where: Base-Base interactions energy: -587.140 where: short stacking energy: -230.234 Base-Backbone interact. energy: 0.694 local terms energy: -258.665797 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -67.809 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -916.183115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.183115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.783115 (E_RNA) where: Base-Base interactions energy: -530.769 where: short stacking energy: -215.932 Base-Backbone interact. energy: 0.066 local terms energy: -245.080378 where: bonds (distance) C4'-P energy: -52.008 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -55.036 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: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -884.945981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.945981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.545981 (E_RNA) where: Base-Base interactions energy: -523.226 where: short stacking energy: -210.909 Base-Backbone interact. energy: -0.613 local terms energy: -229.707230 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -59.163 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: 60 Temperature: 1.150000 Total energy: -820.532607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.532607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.932607 (E_RNA) where: Base-Base interactions energy: -474.095 where: short stacking energy: -225.435 Base-Backbone interact. energy: -1.111 local terms energy: -242.727080 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -61.211 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -60.208 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: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -869.494011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.494011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.694011 (E_RNA) where: Base-Base interactions energy: -488.853 where: short stacking energy: -213.926 Base-Backbone interact. energy: -0.292 local terms energy: -252.548642 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -67.854 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: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -690.738145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.738145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.738145 (E_RNA) where: Base-Base interactions energy: -384.277 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.660 local terms energy: -197.801351 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -682.794672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.794672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.794672 (E_RNA) where: Base-Base interactions energy: -401.914 where: short stacking energy: -167.304 Base-Backbone interact. energy: 0.307 local terms energy: -173.187551 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -624.429344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.429344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.429344 (E_RNA) where: Base-Base interactions energy: -335.580 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.263 local terms energy: -180.585761 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1032.346461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.346461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.146461 (E_RNA) where: Base-Base interactions energy: -613.064 where: short stacking energy: -252.364 Base-Backbone interact. energy: 2.776 local terms energy: -279.859052 where: bonds (distance) C4'-P energy: -58.865 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -74.053 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: 61 Temperature: 0.950000 Total energy: -1008.881661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.881661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.881661 (E_RNA) where: Base-Base interactions energy: -579.531 where: short stacking energy: -253.068 Base-Backbone interact. energy: -0.545 local terms energy: -284.805670 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -56.568 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -78.595 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: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -943.704714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.704714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.704714 (E_RNA) where: Base-Base interactions energy: -580.904 where: short stacking energy: -241.653 Base-Backbone interact. energy: -2.036 local terms energy: -261.765457 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -58.050 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -61.652 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: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -914.139318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.139318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.339318 (E_RNA) where: Base-Base interactions energy: -512.279 where: short stacking energy: -215.588 Base-Backbone interact. energy: 0.521 local terms energy: -265.581076 where: bonds (distance) C4'-P energy: -61.377 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -58.236 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: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -894.200918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.200918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.600918 (E_RNA) where: Base-Base interactions energy: -533.740 where: short stacking energy: -200.175 Base-Backbone interact. energy: -1.746 local terms energy: -220.114947 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -50.326 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: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -927.608919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.608919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.008919 (E_RNA) where: Base-Base interactions energy: -542.417 where: short stacking energy: -209.921 Base-Backbone interact. energy: -1.297 local terms energy: -245.294672 where: bonds (distance) C4'-P energy: -59.588 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -65.531 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: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -803.289138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.289138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.089138 (E_RNA) where: Base-Base interactions energy: -477.459 where: short stacking energy: -187.166 Base-Backbone interact. energy: -1.823 local terms energy: -217.807344 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -47.147 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: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -727.636583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.636583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.236583 (E_RNA) where: Base-Base interactions energy: -404.358 where: short stacking energy: -176.657 Base-Backbone interact. energy: -1.880 local terms energy: -216.998790 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -660.779385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.779385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.979385 (E_RNA) where: Base-Base interactions energy: -366.989 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.386 local terms energy: -192.603740 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -34.284 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: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -638.600262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.600262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.600262 (E_RNA) where: Base-Base interactions energy: -317.921 where: short stacking energy: -141.603 Base-Backbone interact. energy: 0.167 local terms energy: -212.845942 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1035.449080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.449080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.049080 (E_RNA) where: Base-Base interactions energy: -588.828 where: short stacking energy: -248.151 Base-Backbone interact. energy: -2.462 local terms energy: -303.759023 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -59.922 flat angles C4'-P-C4' energy: -68.125 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -79.250 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: 62 Temperature: 0.950000 Total energy: -1013.007072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.007072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.807072 (E_RNA) where: Base-Base interactions energy: -590.538 where: short stacking energy: -265.265 Base-Backbone interact. energy: -1.144 local terms energy: -279.125283 where: bonds (distance) C4'-P energy: -59.719 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -80.523 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: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -939.961469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.961469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.761469 (E_RNA) where: Base-Base interactions energy: -539.168 where: short stacking energy: -211.142 Base-Backbone interact. energy: -2.505 local terms energy: -256.088610 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -60.961 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: 62 Temperature: 1.050000 Total energy: -925.181299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.181299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.181299 (E_RNA) where: Base-Base interactions energy: -575.790 where: short stacking energy: -232.041 Base-Backbone interact. energy: -1.644 local terms energy: -248.747090 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -61.707 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -66.487 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: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -956.513062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.513062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.113062 (E_RNA) where: Base-Base interactions energy: -577.744 where: short stacking energy: -236.435 Base-Backbone interact. energy: -0.990 local terms energy: -237.379112 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -62.017 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: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -869.460780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.460780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.860780 (E_RNA) where: Base-Base interactions energy: -519.458 where: short stacking energy: -221.429 Base-Backbone interact. energy: 0.021 local terms energy: -211.423431 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -53.461 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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -760.750345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.750345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.550345 (E_RNA) where: Base-Base interactions energy: -433.354 where: short stacking energy: -180.298 Base-Backbone interact. energy: -0.238 local terms energy: -220.958664 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -46.160 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: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -732.579896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.579896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.379896 (E_RNA) where: Base-Base interactions energy: -417.098 where: short stacking energy: -171.713 Base-Backbone interact. energy: -1.624 local terms energy: -207.658322 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -44.444 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: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -650.032763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.032763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.832763 (E_RNA) where: Base-Base interactions energy: -334.824 where: short stacking energy: -140.926 Base-Backbone interact. energy: 1.402 local terms energy: -210.410423 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -625.652372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.652372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.252372 (E_RNA) where: Base-Base interactions energy: -348.010 where: short stacking energy: -140.209 Base-Backbone interact. energy: -1.462 local terms energy: -171.779614 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1032.748362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.748362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.348362 (E_RNA) where: Base-Base interactions energy: -598.618 where: short stacking energy: -258.267 Base-Backbone interact. energy: -1.006 local terms energy: -292.724436 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -63.059 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -75.812 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: 63 Temperature: 0.950000 Total energy: -1014.463194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.463194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.263194 (E_RNA) where: Base-Base interactions energy: -585.321 where: short stacking energy: -249.218 Base-Backbone interact. energy: -0.615 local terms energy: -286.327338 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -58.391 flat angles C4'-P-C4' energy: -63.427 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -73.197 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: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -980.917088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.917088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.917088 (E_RNA) where: Base-Base interactions energy: -575.161 where: short stacking energy: -248.619 Base-Backbone interact. energy: -0.375 local terms energy: -261.381622 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -68.906 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: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -961.533225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.533225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.133225 (E_RNA) where: Base-Base interactions energy: -556.415 where: short stacking energy: -239.835 Base-Backbone interact. energy: 3.196 local terms energy: -267.914168 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -71.621 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: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -882.278946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.278946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.078946 (E_RNA) where: Base-Base interactions energy: -559.672 where: short stacking energy: -225.772 Base-Backbone interact. energy: -2.024 local terms energy: -223.382733 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -53.899 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: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -752.105107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.105107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.105107 (E_RNA) where: Base-Base interactions energy: -416.545 where: short stacking energy: -201.623 Base-Backbone interact. energy: -0.296 local terms energy: -227.264343 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -810.143431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.143431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.943431 (E_RNA) where: Base-Base interactions energy: -458.310 where: short stacking energy: -192.962 Base-Backbone interact. energy: -1.430 local terms energy: -226.202941 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -52.632 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: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -766.757823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.757823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.557823 (E_RNA) where: Base-Base interactions energy: -440.996 where: short stacking energy: -187.838 Base-Backbone interact. energy: -0.780 local terms energy: -218.782711 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -50.022 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: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -682.406398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.406398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.406398 (E_RNA) where: Base-Base interactions energy: -382.383 where: short stacking energy: -164.258 Base-Backbone interact. energy: -1.413 local terms energy: -199.609899 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -626.046722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.046722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.446722 (E_RNA) where: Base-Base interactions energy: -333.729 where: short stacking energy: -141.162 Base-Backbone interact. energy: -1.052 local terms energy: -197.665785 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1036.140526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.140526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.140526 (E_RNA) where: Base-Base interactions energy: -600.277 where: short stacking energy: -264.889 Base-Backbone interact. energy: -0.721 local terms energy: -291.142825 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -59.698 flat angles C4'-P-C4' energy: -59.513 flat angles P-C4'-P energy: -43.788 tors. eta vs tors. theta energy: -74.498 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: 64 Temperature: 0.950000 Total energy: -1000.188353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.188353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.988353 (E_RNA) where: Base-Base interactions energy: -591.762 where: short stacking energy: -253.232 Base-Backbone interact. energy: 0.747 local terms energy: -266.973666 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -70.790 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: 64 Temperature: 1.000000 Total energy: -982.690016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.690016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.490016 (E_RNA) where: Base-Base interactions energy: -578.284 where: short stacking energy: -234.240 Base-Backbone interact. energy: -1.236 local terms energy: -260.970513 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -64.221 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: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -979.174699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.174699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.974699 (E_RNA) where: Base-Base interactions energy: -576.452 where: short stacking energy: -250.198 Base-Backbone interact. energy: -0.050 local terms energy: -260.472801 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -72.576 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: 64 Temperature: 1.100000 Total energy: -864.537001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.537001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.137001 (E_RNA) where: Base-Base interactions energy: -522.475 where: short stacking energy: -221.814 Base-Backbone interact. energy: -2.251 local terms energy: -244.410169 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -63.342 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: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -791.801002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.801002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.801002 (E_RNA) where: Base-Base interactions energy: -449.640 where: short stacking energy: -193.506 Base-Backbone interact. energy: 0.074 local terms energy: -234.234486 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -56.389 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -793.297471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.297471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.697471 (E_RNA) where: Base-Base interactions energy: -447.102 where: short stacking energy: -189.833 Base-Backbone interact. energy: -1.703 local terms energy: -214.891921 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -40.219 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: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -759.524840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.524840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.124840 (E_RNA) where: Base-Base interactions energy: -437.485 where: short stacking energy: -185.485 Base-Backbone interact. energy: -1.878 local terms energy: -215.761006 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -671.381968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.381968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.781968 (E_RNA) where: Base-Base interactions energy: -355.720 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.350 local terms energy: -212.712110 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -38.336 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: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -658.277084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.277084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.677084 (E_RNA) where: Base-Base interactions energy: -344.712 where: short stacking energy: -146.563 Base-Backbone interact. energy: -1.004 local terms energy: -209.960734 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -41.854 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: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1037.598019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.598019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.598019 (E_RNA) where: Base-Base interactions energy: -612.136 where: short stacking energy: -258.936 Base-Backbone interact. energy: -1.435 local terms energy: -280.027340 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -46.861 tors. eta vs tors. theta energy: -76.373 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: 65 Temperature: 0.950000 Total energy: -1014.763403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.763403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.763403 (E_RNA) where: Base-Base interactions energy: -597.095 where: short stacking energy: -254.929 Base-Backbone interact. energy: -0.278 local terms energy: -273.390459 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -73.431 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: 65 Temperature: 1.000000 Total energy: -987.835858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.835858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.635858 (E_RNA) where: Base-Base interactions energy: -591.523 where: short stacking energy: -254.752 Base-Backbone interact. energy: -0.491 local terms energy: -253.621384 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -68.828 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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -973.593737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.593737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.593737 (E_RNA) where: Base-Base interactions energy: -553.097 where: short stacking energy: -239.226 Base-Backbone interact. energy: -0.820 local terms energy: -275.677221 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -73.215 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: 65 Temperature: 1.100000 Total energy: -878.395173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.395173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.995173 (E_RNA) where: Base-Base interactions energy: -529.755 where: short stacking energy: -214.818 Base-Backbone interact. energy: -1.462 local terms energy: -251.777431 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -58.167 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -57.378 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: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -818.496295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.496295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.296295 (E_RNA) where: Base-Base interactions energy: -468.680 where: short stacking energy: -185.110 Base-Backbone interact. energy: -1.140 local terms energy: -215.476466 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -43.600 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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -789.763145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.763145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.763145 (E_RNA) where: Base-Base interactions energy: -449.837 where: short stacking energy: -199.321 Base-Backbone interact. energy: 0.628 local terms energy: -232.554087 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -58.930 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -760.850729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.850729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.650729 (E_RNA) where: Base-Base interactions energy: -432.655 where: short stacking energy: -175.278 Base-Backbone interact. energy: -1.672 local terms energy: -220.323915 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -51.417 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: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -668.768332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.768332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.568332 (E_RNA) where: Base-Base interactions energy: -354.411 where: short stacking energy: -152.904 Base-Backbone interact. energy: 0.546 local terms energy: -208.703741 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -620.067757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.067757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.467757 (E_RNA) where: Base-Base interactions energy: -326.202 where: short stacking energy: -152.764 Base-Backbone interact. energy: -1.131 local terms energy: -190.134360 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -30.525 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: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1037.607142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.607142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.207142 (E_RNA) where: Base-Base interactions energy: -615.439 where: short stacking energy: -266.795 Base-Backbone interact. energy: 1.609 local terms energy: -283.377497 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -64.288 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -74.618 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: 66 Temperature: 0.950000 Total energy: -1001.317905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.317905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.317905 (E_RNA) where: Base-Base interactions energy: -580.213 where: short stacking energy: -232.571 Base-Backbone interact. energy: -0.943 local terms energy: -276.161851 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -70.420 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: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1003.692959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.692959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.292959 (E_RNA) where: Base-Base interactions energy: -600.442 where: short stacking energy: -259.996 Base-Backbone interact. energy: -1.858 local terms energy: -260.993469 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -73.211 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: 66 Temperature: 1.050000 Total energy: -959.267082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.267082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.067082 (E_RNA) where: Base-Base interactions energy: -559.826 where: short stacking energy: -238.490 Base-Backbone interact. energy: -1.458 local terms energy: -255.783350 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -69.718 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: 66 Temperature: 1.100000 Total energy: -859.581060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.581060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.581060 (E_RNA) where: Base-Base interactions energy: -500.279 where: short stacking energy: -206.374 Base-Backbone interact. energy: -2.505 local terms energy: -230.797627 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -45.777 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: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -873.243658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.243658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.843658 (E_RNA) where: Base-Base interactions energy: -534.617 where: short stacking energy: -217.464 Base-Backbone interact. energy: -1.769 local terms energy: -241.458256 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -772.162397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.162397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.762397 (E_RNA) where: Base-Base interactions energy: -449.631 where: short stacking energy: -194.853 Base-Backbone interact. energy: -0.095 local terms energy: -218.036805 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -740.046268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.046268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.846268 (E_RNA) where: Base-Base interactions energy: -414.144 where: short stacking energy: -176.943 Base-Backbone interact. energy: -0.471 local terms energy: -219.231000 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -46.581 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: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -656.403942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.403942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.003942 (E_RNA) where: Base-Base interactions energy: -344.922 where: short stacking energy: -126.858 Base-Backbone interact. energy: 0.366 local terms energy: -207.447630 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -660.726523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.726523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.326523 (E_RNA) where: Base-Base interactions energy: -388.777 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.434 local terms energy: -167.116133 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1033.562987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.562987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.562987 (E_RNA) where: Base-Base interactions energy: -607.707 where: short stacking energy: -262.671 Base-Backbone interact. energy: -0.739 local terms energy: -281.116590 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -63.332 flat angles P-C4'-P energy: -46.686 tors. eta vs tors. theta energy: -72.734 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: 67 Temperature: 0.950000 Total energy: -1007.478937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.478937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.478937 (E_RNA) where: Base-Base interactions energy: -586.695 where: short stacking energy: -234.650 Base-Backbone interact. energy: -0.496 local terms energy: -276.287394 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -58.734 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -71.143 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: 67 Temperature: 1.000000 Total energy: -992.648480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.648480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.648480 (E_RNA) where: Base-Base interactions energy: -569.457 where: short stacking energy: -251.164 Base-Backbone interact. energy: -1.062 local terms energy: -278.129451 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -78.713 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: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -960.059529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.059529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.059529 (E_RNA) where: Base-Base interactions energy: -570.245 where: short stacking energy: -243.339 Base-Backbone interact. energy: -0.484 local terms energy: -245.330794 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -67.349 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: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -880.754977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.754977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.554977 (E_RNA) where: Base-Base interactions energy: -507.708 where: short stacking energy: -188.739 Base-Backbone interact. energy: 1.736 local terms energy: -232.583180 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -60.943 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -48.155 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: 67 Temperature: 1.150000 Total energy: -835.945808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.945808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.745808 (E_RNA) where: Base-Base interactions energy: -489.936 where: short stacking energy: -214.153 Base-Backbone interact. energy: -0.462 local terms energy: -248.347711 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -54.146 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -57.315 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: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -787.166738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.166738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.966738 (E_RNA) where: Base-Base interactions energy: -459.765 where: short stacking energy: -188.207 Base-Backbone interact. energy: 1.710 local terms energy: -222.911992 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -54.803 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: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -696.730834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.730834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.730834 (E_RNA) where: Base-Base interactions energy: -373.562 where: short stacking energy: -164.115 Base-Backbone interact. energy: 1.233 local terms energy: -216.401916 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -637.219074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.219074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.019074 (E_RNA) where: Base-Base interactions energy: -366.857 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.987 local terms energy: -163.175722 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -633.211228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.211228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.011228 (E_RNA) where: Base-Base interactions energy: -348.487 where: short stacking energy: -155.553 Base-Backbone interact. energy: 0.640 local terms energy: -179.164024 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -39.300 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: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1043.453328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.453328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.253328 (E_RNA) where: Base-Base interactions energy: -599.011 where: short stacking energy: -271.022 Base-Backbone interact. energy: 0.828 local terms energy: -303.069870 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -59.327 flat angles C4'-P-C4' energy: -61.088 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -83.555 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: 68 Temperature: 0.950000 Total energy: -995.403519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.403519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.003519 (E_RNA) where: Base-Base interactions energy: -594.712 where: short stacking energy: -252.327 Base-Backbone interact. energy: -0.956 local terms energy: -259.335241 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -81.306 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: 68 Temperature: 1.000000 Total energy: -990.404200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.404200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.204200 (E_RNA) where: Base-Base interactions energy: -564.595 where: short stacking energy: -241.450 Base-Backbone interact. energy: -0.682 local terms energy: -282.927662 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -63.026 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -72.287 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -955.689211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.689211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.289211 (E_RNA) where: Base-Base interactions energy: -556.079 where: short stacking energy: -237.236 Base-Backbone interact. energy: 1.688 local terms energy: -260.898737 where: bonds (distance) C4'-P energy: -54.037 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -64.883 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: 68 Temperature: 1.100000 Total energy: -879.363908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.363908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.963908 (E_RNA) where: Base-Base interactions energy: -517.691 where: short stacking energy: -209.537 Base-Backbone interact. energy: 2.364 local terms energy: -232.637589 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -54.700 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: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -828.890138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.890138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.490138 (E_RNA) where: Base-Base interactions energy: -485.105 where: short stacking energy: -207.604 Base-Backbone interact. energy: -1.502 local terms energy: -246.883061 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -61.828 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -58.917 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -768.894094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.894094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.694094 (E_RNA) where: Base-Base interactions energy: -444.337 where: short stacking energy: -193.850 Base-Backbone interact. energy: 2.792 local terms energy: -221.149775 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -49.647 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: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -705.614789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.614789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.414789 (E_RNA) where: Base-Base interactions energy: -383.710 where: short stacking energy: -167.604 Base-Backbone interact. energy: -1.705 local terms energy: -213.999673 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -55.905 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: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -668.443265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.443265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.043265 (E_RNA) where: Base-Base interactions energy: -370.799 where: short stacking energy: -149.697 Base-Backbone interact. energy: 3.607 local terms energy: -196.850922 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -616.167244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.167244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.767244 (E_RNA) where: Base-Base interactions energy: -336.520 where: short stacking energy: -146.129 Base-Backbone interact. energy: 3.149 local terms energy: -178.396018 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1037.464089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.464089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.464089 (E_RNA) where: Base-Base interactions energy: -620.758 where: short stacking energy: -267.141 Base-Backbone interact. energy: -1.093 local terms energy: -271.612526 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -57.973 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -74.264 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: 69 Temperature: 0.950000 Total energy: -1042.629269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.629269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.629269 (E_RNA) where: Base-Base interactions energy: -609.326 where: short stacking energy: -270.306 Base-Backbone interact. energy: -0.266 local terms energy: -289.037277 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -83.111 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: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -993.966943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.966943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.566943 (E_RNA) where: Base-Base interactions energy: -583.462 where: short stacking energy: -244.407 Base-Backbone interact. energy: 1.316 local terms energy: -271.421767 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -62.860 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -71.471 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: 69 Temperature: 1.050000 Total energy: -972.617906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.617906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.617906 (E_RNA) where: Base-Base interactions energy: -560.364 where: short stacking energy: -248.848 Base-Backbone interact. energy: -0.368 local terms energy: -267.885862 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -58.727 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -74.304 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: 69 Temperature: 1.100000 Total energy: -912.501190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.501190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.501190 (E_RNA) where: Base-Base interactions energy: -547.394 where: short stacking energy: -198.348 Base-Backbone interact. energy: 5.054 local terms energy: -226.160647 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -45.623 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: 69 Temperature: 1.150000 Total energy: -832.148748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.148748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.548748 (E_RNA) where: Base-Base interactions energy: -504.592 where: short stacking energy: -217.726 Base-Backbone interact. energy: -0.253 local terms energy: -233.704206 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -63.522 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -753.366868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.366868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.366868 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -182.768 Base-Backbone interact. energy: 4.318 local terms energy: -224.236663 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -675.649220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.649220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.449220 (E_RNA) where: Base-Base interactions energy: -363.850 where: short stacking energy: -149.248 Base-Backbone interact. energy: -0.378 local terms energy: -205.220876 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -34.312 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: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -680.475423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.475423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.275423 (E_RNA) where: Base-Base interactions energy: -383.497 where: short stacking energy: -172.785 Base-Backbone interact. energy: 1.400 local terms energy: -192.178160 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -658.596635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.596635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.396635 (E_RNA) where: Base-Base interactions energy: -363.652 where: short stacking energy: -151.046 Base-Backbone interact. energy: -0.765 local terms energy: -187.980351 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1049.357204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.357204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.357204 (E_RNA) where: Base-Base interactions energy: -620.170 where: short stacking energy: -272.815 Base-Backbone interact. energy: -0.486 local terms energy: -284.701145 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -60.421 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -78.784 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: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1022.069116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.069116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.669116 (E_RNA) where: Base-Base interactions energy: -593.234 where: short stacking energy: -244.190 Base-Backbone interact. energy: -0.755 local terms energy: -287.680319 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -77.178 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: 70 Temperature: 1.000000 Total energy: -1007.575603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.575603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.175603 (E_RNA) where: Base-Base interactions energy: -598.135 where: short stacking energy: -242.846 Base-Backbone interact. energy: -0.480 local terms energy: -268.560280 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -71.595 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: 70 Temperature: 1.050000 Total energy: -966.989724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.989724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.989724 (E_RNA) where: Base-Base interactions energy: -567.386 where: short stacking energy: -232.277 Base-Backbone interact. energy: -0.364 local terms energy: -255.240052 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -62.004 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: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -921.202528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.202528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.802528 (E_RNA) where: Base-Base interactions energy: -554.303 where: short stacking energy: -205.084 Base-Backbone interact. energy: 0.910 local terms energy: -227.409347 where: bonds (distance) C4'-P energy: -54.485 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -45.451 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: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -838.306893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.306893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.106893 (E_RNA) where: Base-Base interactions energy: -494.446 where: short stacking energy: -197.186 Base-Backbone interact. energy: -1.567 local terms energy: -245.093952 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -58.578 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: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -697.203736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.203736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.603736 (E_RNA) where: Base-Base interactions energy: -396.666 where: short stacking energy: -177.071 Base-Backbone interact. energy: 1.196 local terms energy: -199.133522 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -41.432 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: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -741.684910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.684910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.284910 (E_RNA) where: Base-Base interactions energy: -413.427 where: short stacking energy: -174.240 Base-Backbone interact. energy: -0.254 local terms energy: -223.603197 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -52.894 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -672.081390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.081390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.281390 (E_RNA) where: Base-Base interactions energy: -356.175 where: short stacking energy: -140.998 Base-Backbone interact. energy: 0.483 local terms energy: -215.589631 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -39.898 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: 70 Temperature: 1.350000 Total energy: -654.728033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.728033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.528033 (E_RNA) where: Base-Base interactions energy: -358.568 where: short stacking energy: -149.218 Base-Backbone interact. energy: -1.026 local terms energy: -188.934826 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1052.508290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.508290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.308290 (E_RNA) where: Base-Base interactions energy: -605.920 where: short stacking energy: -262.637 Base-Backbone interact. energy: -0.528 local terms energy: -303.860448 where: bonds (distance) C4'-P energy: -58.956 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -47.448 tors. eta vs tors. theta energy: -81.075 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: 71 Temperature: 0.950000 Total energy: -1006.209101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.209101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.209101 (E_RNA) where: Base-Base interactions energy: -572.445 where: short stacking energy: -244.656 Base-Backbone interact. energy: -1.510 local terms energy: -288.254492 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -59.592 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -69.651 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: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1007.214122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.214122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.014122 (E_RNA) where: Base-Base interactions energy: -580.105 where: short stacking energy: -232.368 Base-Backbone interact. energy: -1.136 local terms energy: -283.773124 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -63.105 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -81.180 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: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -962.974521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.974521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.574521 (E_RNA) where: Base-Base interactions energy: -549.398 where: short stacking energy: -234.739 Base-Backbone interact. energy: -0.999 local terms energy: -272.177470 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -73.049 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: 71 Temperature: 1.100000 Total energy: -940.756411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.756411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.756411 (E_RNA) where: Base-Base interactions energy: -572.537 where: short stacking energy: -217.158 Base-Backbone interact. energy: 0.023 local terms energy: -233.242390 where: bonds (distance) C4'-P energy: -56.697 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -50.855 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: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -836.021016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.021016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.021016 (E_RNA) where: Base-Base interactions energy: -493.631 where: short stacking energy: -214.731 Base-Backbone interact. energy: 2.441 local terms energy: -245.830824 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -56.327 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -60.214 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -705.862086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.862086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.662086 (E_RNA) where: Base-Base interactions energy: -375.801 where: short stacking energy: -180.207 Base-Backbone interact. energy: 2.333 local terms energy: -226.193275 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -55.068 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: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -755.021984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.021984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.621984 (E_RNA) where: Base-Base interactions energy: -433.727 where: short stacking energy: -180.853 Base-Backbone interact. energy: -0.851 local terms energy: -216.044313 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -678.147748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.147748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.747748 (E_RNA) where: Base-Base interactions energy: -359.102 where: short stacking energy: -135.402 Base-Backbone interact. energy: 0.861 local terms energy: -206.506597 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -53.236 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -34.562 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: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -638.865155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.865155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.865155 (E_RNA) where: Base-Base interactions energy: -347.829 where: short stacking energy: -140.709 Base-Backbone interact. energy: 6.701 local terms energy: -189.737655 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1050.537251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.537251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.337251 (E_RNA) where: Base-Base interactions energy: -615.768 where: short stacking energy: -256.436 Base-Backbone interact. energy: -1.142 local terms energy: -291.427427 where: bonds (distance) C4'-P energy: -57.474 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -61.397 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -78.465 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: 72 Temperature: 0.950000 Total energy: -1016.729094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.729094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.729094 (E_RNA) where: Base-Base interactions energy: -595.935 where: short stacking energy: -252.884 Base-Backbone interact. energy: -1.186 local terms energy: -275.608004 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -58.458 flat angles C4'-P-C4' energy: -59.167 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -68.162 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: 72 Temperature: 1.000000 Total energy: -991.174406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.174406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.974406 (E_RNA) where: Base-Base interactions energy: -569.913 where: short stacking energy: -247.282 Base-Backbone interact. energy: -1.465 local terms energy: -277.596622 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -60.656 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -75.305 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: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -964.773251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.773251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.373251 (E_RNA) where: Base-Base interactions energy: -565.550 where: short stacking energy: -223.602 Base-Backbone interact. energy: -0.479 local terms energy: -258.344652 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -59.211 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -61.261 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: 72 Temperature: 1.100000 Total energy: -838.180423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.180423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.780423 (E_RNA) where: Base-Base interactions energy: -514.333 where: short stacking energy: -198.825 Base-Backbone interact. energy: -1.074 local terms energy: -227.373995 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -57.741 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -47.407 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: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -876.986541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.986541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.586541 (E_RNA) where: Base-Base interactions energy: -534.132 where: short stacking energy: -194.292 Base-Backbone interact. energy: -3.040 local terms energy: -199.415339 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -45.571 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: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -761.912369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.912369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.712369 (E_RNA) where: Base-Base interactions energy: -432.424 where: short stacking energy: -159.448 Base-Backbone interact. energy: -2.320 local terms energy: -220.967790 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -37.169 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: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -682.146992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.146992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.146992 (E_RNA) where: Base-Base interactions energy: -360.718 where: short stacking energy: -150.145 Base-Backbone interact. energy: 1.421 local terms energy: -214.849442 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -724.173749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.173749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.173749 (E_RNA) where: Base-Base interactions energy: -369.366 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.023 local terms energy: -237.784191 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -51.972 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: 72 Temperature: 1.350000 Total energy: -651.682774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.682774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.882774 (E_RNA) where: Base-Base interactions energy: -350.452 where: short stacking energy: -144.389 Base-Backbone interact. energy: 0.197 local terms energy: -200.628095 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1054.356989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.356989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.356989 (E_RNA) where: Base-Base interactions energy: -627.291 where: short stacking energy: -269.748 Base-Backbone interact. energy: -0.385 local terms energy: -282.680761 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -85.745 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: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -996.807607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.807607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.807607 (E_RNA) where: Base-Base interactions energy: -581.325 where: short stacking energy: -252.129 Base-Backbone interact. energy: -1.195 local terms energy: -270.287443 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -69.082 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: 73 Temperature: 1.000000 Total energy: -991.125781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.125781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.925781 (E_RNA) where: Base-Base interactions energy: -573.828 where: short stacking energy: -232.423 Base-Backbone interact. energy: -2.202 local terms energy: -272.895761 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -62.681 flat angles P-C4'-P energy: -39.687 tors. eta vs tors. theta energy: -65.325 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: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -981.583506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.583506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.583506 (E_RNA) where: Base-Base interactions energy: -560.017 where: short stacking energy: -246.623 Base-Backbone interact. energy: 2.544 local terms energy: -280.110556 where: bonds (distance) C4'-P energy: -59.170 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -61.483 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -66.298 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: 73 Temperature: 1.100000 Total energy: -859.185417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.185417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.585417 (E_RNA) where: Base-Base interactions energy: -497.508 where: short stacking energy: -211.719 Base-Backbone interact. energy: 0.518 local terms energy: -259.595750 where: bonds (distance) C4'-P energy: -55.877 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -57.320 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -883.667110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.667110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.667110 (E_RNA) where: Base-Base interactions energy: -513.497 where: short stacking energy: -193.888 Base-Backbone interact. energy: -2.439 local terms energy: -232.731463 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -48.101 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: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -820.980347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.980347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.980347 (E_RNA) where: Base-Base interactions energy: -473.252 where: short stacking energy: -188.665 Base-Backbone interact. energy: -1.183 local terms energy: -238.545156 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -57.055 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -57.880 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -690.085272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.085272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.085272 (E_RNA) where: Base-Base interactions energy: -359.649 where: short stacking energy: -143.235 Base-Backbone interact. energy: -1.119 local terms energy: -212.317137 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -31.424 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: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -651.414498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.414498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.214498 (E_RNA) where: Base-Base interactions energy: -351.691 where: short stacking energy: -144.859 Base-Backbone interact. energy: -1.550 local terms energy: -191.972773 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -31.470 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: 73 Temperature: 1.350000 Total energy: -625.901234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.901234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.701234 (E_RNA) where: Base-Base interactions energy: -325.887 where: short stacking energy: -128.556 Base-Backbone interact. energy: 2.269 local terms energy: -196.083798 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1054.272576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.272576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.872576 (E_RNA) where: Base-Base interactions energy: -609.528 where: short stacking energy: -250.611 Base-Backbone interact. energy: -0.804 local terms energy: -303.540976 where: bonds (distance) C4'-P energy: -61.788 bonds (distance) P-C4' energy: -59.496 flat angles C4'-P-C4' energy: -67.666 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -78.319 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: 74 Temperature: 0.950000 Total energy: -1022.277992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.277992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.877992 (E_RNA) where: Base-Base interactions energy: -599.618 where: short stacking energy: -256.433 Base-Backbone interact. energy: -2.100 local terms energy: -280.160143 where: bonds (distance) C4'-P energy: -58.644 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -62.147 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -73.218 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: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -969.777448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.777448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.577448 (E_RNA) where: Base-Base interactions energy: -559.767 where: short stacking energy: -254.050 Base-Backbone interact. energy: -0.464 local terms energy: -267.347132 where: bonds (distance) C4'-P energy: -55.394 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -75.652 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: 74 Temperature: 1.050000 Total energy: -976.957529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.957529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.557529 (E_RNA) where: Base-Base interactions energy: -560.973 where: short stacking energy: -245.226 Base-Backbone interact. energy: 1.651 local terms energy: -277.235457 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -57.091 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -80.236 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: 74 Temperature: 1.100000 Total energy: -898.381071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.381071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.981071 (E_RNA) where: Base-Base interactions energy: -529.222 where: short stacking energy: -203.281 Base-Backbone interact. energy: 0.277 local terms energy: -229.036341 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -49.860 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: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -849.520635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.520635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.520635 (E_RNA) where: Base-Base interactions energy: -521.703 where: short stacking energy: -218.278 Base-Backbone interact. energy: -2.229 local terms energy: -226.588688 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -56.610 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: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -843.077789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.077789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.677789 (E_RNA) where: Base-Base interactions energy: -522.917 where: short stacking energy: -201.493 Base-Backbone interact. energy: -1.288 local terms energy: -214.473483 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -57.852 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -734.498479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.498479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898479 (E_RNA) where: Base-Base interactions energy: -399.832 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.699 local terms energy: -195.367225 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -34.565 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: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -645.999967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.999967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.599967 (E_RNA) where: Base-Base interactions energy: -351.565 where: short stacking energy: -140.642 Base-Backbone interact. energy: -0.200 local terms energy: -189.835429 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -606.530063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.530063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.130063 (E_RNA) where: Base-Base interactions energy: -329.723 where: short stacking energy: -146.957 Base-Backbone interact. energy: 3.560 local terms energy: -175.966989 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1030.434843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.434843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.434843 (E_RNA) where: Base-Base interactions energy: -609.793 where: short stacking energy: -256.555 Base-Backbone interact. energy: -0.724 local terms energy: -275.917052 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -59.592 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -75.626 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: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1031.734486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.734486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.734486 (E_RNA) where: Base-Base interactions energy: -589.262 where: short stacking energy: -254.518 Base-Backbone interact. energy: -0.763 local terms energy: -297.709775 where: bonds (distance) C4'-P energy: -59.326 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -62.083 flat angles P-C4'-P energy: -48.012 tors. eta vs tors. theta energy: -77.170 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: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -985.571232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.571232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.171232 (E_RNA) where: Base-Base interactions energy: -562.166 where: short stacking energy: -242.105 Base-Backbone interact. energy: 0.965 local terms energy: -283.970092 where: bonds (distance) C4'-P energy: -54.855 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -62.216 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -73.889 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: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -993.155823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.155823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.155823 (E_RNA) where: Base-Base interactions energy: -568.599 where: short stacking energy: -224.130 Base-Backbone interact. energy: -2.337 local terms energy: -278.220448 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -55.597 flat angles C4'-P-C4' energy: -56.106 flat angles P-C4'-P energy: -44.101 tors. eta vs tors. theta energy: -75.342 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: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -880.257472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.257472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.657472 (E_RNA) where: Base-Base interactions energy: -523.299 where: short stacking energy: -173.020 Base-Backbone interact. energy: 3.429 local terms energy: -221.787387 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -38.886 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: 75 Temperature: 1.150000 Total energy: -892.601536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.601536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.201536 (E_RNA) where: Base-Base interactions energy: -537.515 where: short stacking energy: -222.053 Base-Backbone interact. energy: 0.604 local terms energy: -251.291064 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -64.540 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -829.438603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.438603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.838603 (E_RNA) where: Base-Base interactions energy: -492.571 where: short stacking energy: -192.249 Base-Backbone interact. energy: -0.531 local terms energy: -233.735960 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -61.273 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: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -757.331417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.331417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.731417 (E_RNA) where: Base-Base interactions energy: -397.626 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.519 local terms energy: -220.586715 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -674.975293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.975293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.775293 (E_RNA) where: Base-Base interactions energy: -358.006 where: short stacking energy: -147.207 Base-Backbone interact. energy: 0.350 local terms energy: -211.119261 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -622.062041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.062041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.262041 (E_RNA) where: Base-Base interactions energy: -336.070 where: short stacking energy: -139.236 Base-Backbone interact. energy: 0.060 local terms energy: -185.252015 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1042.864076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.864076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.664076 (E_RNA) where: Base-Base interactions energy: -618.265 where: short stacking energy: -256.713 Base-Backbone interact. energy: -0.444 local terms energy: -281.955001 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -56.762 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -70.420 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: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1032.010283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.010283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.010283 (E_RNA) where: Base-Base interactions energy: -621.190 where: short stacking energy: -259.722 Base-Backbone interact. energy: 1.469 local terms energy: -268.288918 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -57.372 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -79.445 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: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -985.149280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.149280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.949280 (E_RNA) where: Base-Base interactions energy: -572.942 where: short stacking energy: -240.616 Base-Backbone interact. energy: -1.188 local terms energy: -268.819316 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -72.588 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: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -939.174258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.174258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.974258 (E_RNA) where: Base-Base interactions energy: -542.224 where: short stacking energy: -216.098 Base-Backbone interact. energy: -0.637 local terms energy: -254.113209 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -59.668 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -36.666 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: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -920.585503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.585503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.185503 (E_RNA) where: Base-Base interactions energy: -550.976 where: short stacking energy: -222.112 Base-Backbone interact. energy: -1.928 local terms energy: -263.281456 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -62.768 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -863.974408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.974408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.574408 (E_RNA) where: Base-Base interactions energy: -488.819 where: short stacking energy: -181.135 Base-Backbone interact. energy: -1.094 local terms energy: -233.661445 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -56.820 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -38.620 tors. eta vs tors. theta energy: -48.240 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: 76 Temperature: 1.200000 Total energy: -818.793887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.793887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.193887 (E_RNA) where: Base-Base interactions energy: -469.410 where: short stacking energy: -189.829 Base-Backbone interact. energy: -1.932 local terms energy: -244.851982 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -58.572 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: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -764.695959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.695959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.695959 (E_RNA) where: Base-Base interactions energy: -438.609 where: short stacking energy: -167.716 Base-Backbone interact. energy: 0.486 local terms energy: -191.573341 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -47.558 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: 76 Temperature: 1.300000 Total energy: -665.815112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.815112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.615112 (E_RNA) where: Base-Base interactions energy: -367.449 where: short stacking energy: -161.094 Base-Backbone interact. energy: 1.167 local terms energy: -193.333570 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -31.223 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: 76 Temperature: 1.350000 Total energy: -640.688181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.688181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.288181 (E_RNA) where: Base-Base interactions energy: -336.179 where: short stacking energy: -136.889 Base-Backbone interact. energy: -1.526 local terms energy: -198.583314 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1066.091669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.091669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.091669 (E_RNA) where: Base-Base interactions energy: -638.189 where: short stacking energy: -263.538 Base-Backbone interact. energy: -0.333 local terms energy: -283.570079 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -74.266 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: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1021.622682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.622682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.222682 (E_RNA) where: Base-Base interactions energy: -598.470 where: short stacking energy: -260.551 Base-Backbone interact. energy: -2.310 local terms energy: -280.442653 where: bonds (distance) C4'-P energy: -56.647 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -60.084 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -73.546 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: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -976.984008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.984008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.784008 (E_RNA) where: Base-Base interactions energy: -553.373 where: short stacking energy: -232.311 Base-Backbone interact. energy: -0.874 local terms energy: -280.536638 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -60.352 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -72.620 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: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -935.493651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.493651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.293651 (E_RNA) where: Base-Base interactions energy: -541.578 where: short stacking energy: -249.034 Base-Backbone interact. energy: -0.096 local terms energy: -251.619675 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -73.508 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: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -894.120796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.120796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.120796 (E_RNA) where: Base-Base interactions energy: -551.764 where: short stacking energy: -219.673 Base-Backbone interact. energy: -1.432 local terms energy: -232.924868 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -55.626 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -889.766675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.766675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.766675 (E_RNA) where: Base-Base interactions energy: -505.915 where: short stacking energy: -199.403 Base-Backbone interact. energy: -3.677 local terms energy: -236.174528 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -60.350 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -51.849 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: 77 Temperature: 1.200000 Total energy: -819.283508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.283508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.683508 (E_RNA) where: Base-Base interactions energy: -487.737 where: short stacking energy: -186.552 Base-Backbone interact. energy: -0.295 local terms energy: -228.651895 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -51.055 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: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -771.525829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.525829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.325829 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -167.687 Base-Backbone interact. energy: 1.335 local terms energy: -214.958716 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -42.720 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: 77 Temperature: 1.300000 Total energy: -633.160082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.160082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.360082 (E_RNA) where: Base-Base interactions energy: -355.929 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.194 local terms energy: -176.237233 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -28.415 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: 77 Temperature: 1.350000 Total energy: -646.404123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.404123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.404123 (E_RNA) where: Base-Base interactions energy: -343.649 where: short stacking energy: -145.863 Base-Backbone interact. energy: 1.676 local terms energy: -196.430861 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1048.651381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.651381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.651381 (E_RNA) where: Base-Base interactions energy: -617.337 where: short stacking energy: -260.291 Base-Backbone interact. energy: -1.749 local terms energy: -285.565532 where: bonds (distance) C4'-P energy: -58.413 bonds (distance) P-C4' energy: -51.738 flat angles C4'-P-C4' energy: -61.221 flat angles P-C4'-P energy: -42.952 tors. eta vs tors. theta energy: -71.242 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: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1027.787364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.787364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.787364 (E_RNA) where: Base-Base interactions energy: -598.640 where: short stacking energy: -246.897 Base-Backbone interact. energy: -1.861 local terms energy: -283.285702 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -54.758 flat angles C4'-P-C4' energy: -62.560 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -74.304 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: 78 Temperature: 1.000000 Total energy: -982.931876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.931876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.931876 (E_RNA) where: Base-Base interactions energy: -568.152 where: short stacking energy: -231.375 Base-Backbone interact. energy: 0.615 local terms energy: -271.395122 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -65.792 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -67.403 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: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -930.816561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.816561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.816561 (E_RNA) where: Base-Base interactions energy: -529.250 where: short stacking energy: -226.286 Base-Backbone interact. energy: -0.039 local terms energy: -257.527289 where: bonds (distance) C4'-P energy: -55.337 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -61.366 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: 78 Temperature: 1.100000 Total energy: -903.989185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.989185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.789185 (E_RNA) where: Base-Base interactions energy: -535.386 where: short stacking energy: -210.218 Base-Backbone interact. energy: 0.447 local terms energy: -226.850345 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -56.551 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: 78 Temperature: 1.150000 Total energy: -899.192038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.192038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.992038 (E_RNA) where: Base-Base interactions energy: -553.425 where: short stacking energy: -216.365 Base-Backbone interact. energy: -0.150 local terms energy: -239.417621 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -65.123 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: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -808.023497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.023497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.223497 (E_RNA) where: Base-Base interactions energy: -440.042 where: short stacking energy: -174.925 Base-Backbone interact. energy: -1.583 local terms energy: -229.598198 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -47.262 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: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -776.725772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.725772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.125772 (E_RNA) where: Base-Base interactions energy: -466.033 where: short stacking energy: -188.620 Base-Backbone interact. energy: 1.977 local terms energy: -210.069484 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -48.299 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: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -635.435363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.435363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.435363 (E_RNA) where: Base-Base interactions energy: -348.421 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.493 local terms energy: -178.521500 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -612.175729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.175729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.775729 (E_RNA) where: Base-Base interactions energy: -314.897 where: short stacking energy: -137.062 Base-Backbone interact. energy: -0.442 local terms energy: -192.437014 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1032.778540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.778540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.378540 (E_RNA) where: Base-Base interactions energy: -610.065 where: short stacking energy: -247.670 Base-Backbone interact. energy: -0.841 local terms energy: -281.472553 where: bonds (distance) C4'-P energy: -58.426 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -75.794 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: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1012.164468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.164468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.164468 (E_RNA) where: Base-Base interactions energy: -603.851 where: short stacking energy: -236.700 Base-Backbone interact. energy: -0.692 local terms energy: -263.621726 where: bonds (distance) C4'-P energy: -52.642 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -65.333 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: 79 Temperature: 1.000000 Total energy: -998.577204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.577204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.377204 (E_RNA) where: Base-Base interactions energy: -580.058 where: short stacking energy: -246.050 Base-Backbone interact. energy: -0.457 local terms energy: -275.862043 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -56.936 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -66.678 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: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -918.085809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.085809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.085809 (E_RNA) where: Base-Base interactions energy: -530.691 where: short stacking energy: -215.011 Base-Backbone interact. energy: 2.735 local terms energy: -246.129505 where: bonds (distance) C4'-P energy: -58.651 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -56.190 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: 79 Temperature: 1.100000 Total energy: -882.891887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.891887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.691887 (E_RNA) where: Base-Base interactions energy: -484.986 where: short stacking energy: -191.728 Base-Backbone interact. energy: -0.468 local terms energy: -255.238333 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -58.996 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -57.085 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: 79 Temperature: 1.150000 Total energy: -859.076351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.076351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.076351 (E_RNA) where: Base-Base interactions energy: -511.152 where: short stacking energy: -203.272 Base-Backbone interact. energy: -0.114 local terms energy: -239.809639 where: bonds (distance) C4'-P energy: -58.127 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -64.059 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -813.541486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.541486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.541486 (E_RNA) where: Base-Base interactions energy: -457.853 where: short stacking energy: -181.508 Base-Backbone interact. energy: 0.108 local terms energy: -220.796730 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -44.085 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: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -766.008330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.008330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.208330 (E_RNA) where: Base-Base interactions energy: -477.412 where: short stacking energy: -196.652 Base-Backbone interact. energy: -0.180 local terms energy: -187.617001 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -47.786 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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -621.671642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.671642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.071642 (E_RNA) where: Base-Base interactions energy: -344.611 where: short stacking energy: -147.680 Base-Backbone interact. energy: -0.149 local terms energy: -174.312097 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -28.863 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: 79 Temperature: 1.350000 Total energy: -603.315609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.315609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.115609 (E_RNA) where: Base-Base interactions energy: -328.023 where: short stacking energy: -130.887 Base-Backbone interact. energy: 0.688 local terms energy: -169.780027 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1039.446583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.446583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.246583 (E_RNA) where: Base-Base interactions energy: -614.235 where: short stacking energy: -254.492 Base-Backbone interact. energy: -1.972 local terms energy: -281.039547 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -79.864 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: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1020.308520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.308520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.308520 (E_RNA) where: Base-Base interactions energy: -603.714 where: short stacking energy: -249.641 Base-Backbone interact. energy: 3.586 local terms energy: -276.181076 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -44.649 tors. eta vs tors. theta energy: -73.983 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: 80 Temperature: 1.000000 Total energy: -1020.446850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.446850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.446850 (E_RNA) where: Base-Base interactions energy: -604.822 where: short stacking energy: -263.266 Base-Backbone interact. energy: 2.846 local terms energy: -274.470927 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -72.658 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: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -944.051393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.051393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.051393 (E_RNA) where: Base-Base interactions energy: -564.147 where: short stacking energy: -245.939 Base-Backbone interact. energy: -0.582 local terms energy: -235.322227 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -60.350 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: 80 Temperature: 1.100000 Total energy: -888.739580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.739580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.339580 (E_RNA) where: Base-Base interactions energy: -523.299 where: short stacking energy: -215.661 Base-Backbone interact. energy: -1.393 local terms energy: -223.647295 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -49.682 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: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -901.400285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.400285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.000285 (E_RNA) where: Base-Base interactions energy: -535.823 where: short stacking energy: -227.462 Base-Backbone interact. energy: -0.389 local terms energy: -260.787972 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -57.014 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -66.601 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -769.337553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.337553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.137553 (E_RNA) where: Base-Base interactions energy: -414.742 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.338 local terms energy: -221.056944 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -34.549 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: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -788.592226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.592226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.592226 (E_RNA) where: Base-Base interactions energy: -469.071 where: short stacking energy: -189.061 Base-Backbone interact. energy: -1.121 local terms energy: -219.399718 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -42.459 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: 80 Temperature: 1.300000 Total energy: -609.525149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.525149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.525149 (E_RNA) where: Base-Base interactions energy: -311.580 where: short stacking energy: -133.844 Base-Backbone interact. energy: -1.091 local terms energy: -188.854798 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -643.499566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.499566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.299566 (E_RNA) where: Base-Base interactions energy: -342.965 where: short stacking energy: -151.044 Base-Backbone interact. energy: -0.592 local terms energy: -193.742729 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1031.466121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.466121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.466121 (E_RNA) where: Base-Base interactions energy: -605.848 where: short stacking energy: -267.898 Base-Backbone interact. energy: -1.348 local terms energy: -280.270065 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -59.417 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -76.694 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: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1029.356543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.356543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.356543 (E_RNA) where: Base-Base interactions energy: -599.994 where: short stacking energy: -254.056 Base-Backbone interact. energy: -0.835 local terms energy: -284.527658 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -61.071 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -70.509 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: 81 Temperature: 1.000000 Total energy: -991.046852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.046852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.246852 (E_RNA) where: Base-Base interactions energy: -575.561 where: short stacking energy: -245.777 Base-Backbone interact. energy: -1.069 local terms energy: -277.616972 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -60.021 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -71.265 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: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -947.750079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.750079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.550079 (E_RNA) where: Base-Base interactions energy: -558.940 where: short stacking energy: -236.118 Base-Backbone interact. energy: -0.722 local terms energy: -245.887257 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -57.864 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -61.857 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: 81 Temperature: 1.100000 Total energy: -900.854087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.854087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.854087 (E_RNA) where: Base-Base interactions energy: -531.506 where: short stacking energy: -213.754 Base-Backbone interact. energy: 2.369 local terms energy: -227.717062 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -50.012 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: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -870.997379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.997379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.797379 (E_RNA) where: Base-Base interactions energy: -526.390 where: short stacking energy: -222.801 Base-Backbone interact. energy: -1.406 local terms energy: -237.001174 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -66.878 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: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -814.090261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.090261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.290261 (E_RNA) where: Base-Base interactions energy: -452.882 where: short stacking energy: -189.179 Base-Backbone interact. energy: 0.190 local terms energy: -224.598588 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -53.242 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: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -755.978630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.978630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.178630 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -182.298 Base-Backbone interact. energy: 0.053 local terms energy: -223.269952 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -45.995 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: 81 Temperature: 1.300000 Total energy: -635.271241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.271241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.271241 (E_RNA) where: Base-Base interactions energy: -331.368 where: short stacking energy: -132.713 Base-Backbone interact. energy: -1.849 local terms energy: -194.054793 where: bonds (distance) C4'-P energy: -54.169 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -658.056383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.056383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.056383 (E_RNA) where: Base-Base interactions energy: -335.536 where: short stacking energy: -147.510 Base-Backbone interact. energy: -0.547 local terms energy: -213.973686 where: bonds (distance) C4'-P energy: -59.954 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1044.182986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.182986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.182986 (E_RNA) where: Base-Base interactions energy: -631.062 where: short stacking energy: -278.227 Base-Backbone interact. energy: 1.239 local terms energy: -270.359693 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -63.619 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -75.561 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: 82 Temperature: 0.950000 Total energy: -1020.914105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.914105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.514105 (E_RNA) where: Base-Base interactions energy: -599.114 where: short stacking energy: -261.093 Base-Backbone interact. energy: -1.152 local terms energy: -280.248150 where: bonds (distance) C4'-P energy: -54.344 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -80.069 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: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1014.483057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.483057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.283057 (E_RNA) where: Base-Base interactions energy: -596.028 where: short stacking energy: -256.483 Base-Backbone interact. energy: 1.051 local terms energy: -277.306582 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -61.039 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -75.593 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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -938.200141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.200141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.000141 (E_RNA) where: Base-Base interactions energy: -531.241 where: short stacking energy: -240.654 Base-Backbone interact. energy: -0.707 local terms energy: -264.052192 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -64.640 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -69.204 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: 82 Temperature: 1.100000 Total energy: -907.647055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.647055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.647055 (E_RNA) where: Base-Base interactions energy: -529.039 where: short stacking energy: -202.732 Base-Backbone interact. energy: -2.632 local terms energy: -231.976545 where: bonds (distance) C4'-P energy: -53.627 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -52.052 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: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -876.373317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.373317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.173317 (E_RNA) where: Base-Base interactions energy: -533.969 where: short stacking energy: -205.946 Base-Backbone interact. energy: 2.072 local terms energy: -238.275908 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -51.339 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: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -829.390141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.390141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.990141 (E_RNA) where: Base-Base interactions energy: -475.248 where: short stacking energy: -189.380 Base-Backbone interact. energy: 1.100 local terms energy: -214.841790 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -46.192 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: 82 Temperature: 1.250000 Total energy: -742.107016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.107016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.907016 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -175.827 Base-Backbone interact. energy: -0.295 local terms energy: -208.247725 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -49.229 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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -655.587524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.587524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.987524 (E_RNA) where: Base-Base interactions energy: -351.422 where: short stacking energy: -153.249 Base-Backbone interact. energy: 1.290 local terms energy: -202.855355 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -34.967 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: 82 Temperature: 1.350000 Total energy: -633.446645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.446645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.646645 (E_RNA) where: Base-Base interactions energy: -377.370 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.981 local terms energy: -154.295625 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1044.748278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.748278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.748278 (E_RNA) where: Base-Base interactions energy: -619.626 where: short stacking energy: -258.782 Base-Backbone interact. energy: 1.798 local terms energy: -282.920280 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -58.441 flat angles C4'-P-C4' energy: -58.965 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -75.521 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: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1009.306087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.306087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.906087 (E_RNA) where: Base-Base interactions energy: -603.870 where: short stacking energy: -245.565 Base-Backbone interact. energy: 0.268 local terms energy: -265.303844 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -70.404 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: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1006.598680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.598680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.398680 (E_RNA) where: Base-Base interactions energy: -602.440 where: short stacking energy: -254.441 Base-Backbone interact. energy: -0.739 local terms energy: -261.219761 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -56.087 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -74.008 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: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -939.376197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.376197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.176197 (E_RNA) where: Base-Base interactions energy: -540.479 where: short stacking energy: -221.777 Base-Backbone interact. energy: -0.645 local terms energy: -256.051975 where: bonds (distance) C4'-P energy: -54.958 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -69.333 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: 83 Temperature: 1.100000 Total energy: -927.988658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.988658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.988658 (E_RNA) where: Base-Base interactions energy: -542.913 where: short stacking energy: -223.282 Base-Backbone interact. energy: -2.640 local terms energy: -238.434881 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -69.952 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: 83 Temperature: 1.150000 Total energy: -899.932325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.932325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.532325 (E_RNA) where: Base-Base interactions energy: -499.169 where: short stacking energy: -191.322 Base-Backbone interact. energy: -1.420 local terms energy: -258.943699 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -55.909 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -64.443 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: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -839.343598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.343598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.143598 (E_RNA) where: Base-Base interactions energy: -500.753 where: short stacking energy: -215.051 Base-Backbone interact. energy: -1.972 local terms energy: -230.418994 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -51.596 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: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -787.738329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.738329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.938329 (E_RNA) where: Base-Base interactions energy: -451.628 where: short stacking energy: -178.466 Base-Backbone interact. energy: -1.376 local terms energy: -215.933885 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -52.798 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: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -625.451102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.451102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.251102 (E_RNA) where: Base-Base interactions energy: -345.523 where: short stacking energy: -139.871 Base-Backbone interact. energy: 0.391 local terms energy: -174.119009 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -16.462 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: 83 Temperature: 1.350000 Total energy: -639.360554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.360554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.760554 (E_RNA) where: Base-Base interactions energy: -347.255 where: short stacking energy: -152.711 Base-Backbone interact. energy: -0.545 local terms energy: -188.960553 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -35.187 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: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1025.374998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.374998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.174998 (E_RNA) where: Base-Base interactions energy: -605.018 where: short stacking energy: -258.855 Base-Backbone interact. energy: -0.307 local terms energy: -277.850287 where: bonds (distance) C4'-P energy: -57.920 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -70.693 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: 84 Temperature: 0.950000 Total energy: -1038.829567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.829567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.829567 (E_RNA) where: Base-Base interactions energy: -605.295 where: short stacking energy: -265.753 Base-Backbone interact. energy: -1.406 local terms energy: -288.128117 where: bonds (distance) C4'-P energy: -54.678 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -64.065 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -76.678 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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -996.177314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.177314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.977314 (E_RNA) where: Base-Base interactions energy: -580.029 where: short stacking energy: -240.336 Base-Backbone interact. energy: -0.689 local terms energy: -273.259830 where: bonds (distance) C4'-P energy: -57.337 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -70.986 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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -947.316793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.316793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.116793 (E_RNA) where: Base-Base interactions energy: -536.646 where: short stacking energy: -234.130 Base-Backbone interact. energy: -0.929 local terms energy: -267.541521 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -65.521 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: 84 Temperature: 1.100000 Total energy: -938.880640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.880640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.880640 (E_RNA) where: Base-Base interactions energy: -558.920 where: short stacking energy: -225.236 Base-Backbone interact. energy: -0.683 local terms energy: -235.277250 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -68.413 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: 84 Temperature: 1.150000 Total energy: -859.148293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.148293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.948293 (E_RNA) where: Base-Base interactions energy: -474.521 where: short stacking energy: -177.603 Base-Backbone interact. energy: 0.113 local terms energy: -242.540156 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -54.263 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: 84 Temperature: 1.200000 Total energy: -816.198885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.198885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.998885 (E_RNA) where: Base-Base interactions energy: -486.962 where: short stacking energy: -192.595 Base-Backbone interact. energy: 1.355 local terms energy: -215.392263 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -43.039 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: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -807.937340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.937340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.737340 (E_RNA) where: Base-Base interactions energy: -484.029 where: short stacking energy: -184.834 Base-Backbone interact. energy: 0.773 local terms energy: -218.482226 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -46.600 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: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -630.654884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.654884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.854884 (E_RNA) where: Base-Base interactions energy: -341.032 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.615 local terms energy: -188.207399 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -32.056 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: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -625.581623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.581623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.381623 (E_RNA) where: Base-Base interactions energy: -332.433 where: short stacking energy: -140.810 Base-Backbone interact. energy: -0.870 local terms energy: -186.078434 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -28.846 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: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1052.822891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.822891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.622891 (E_RNA) where: Base-Base interactions energy: -623.150 where: short stacking energy: -254.363 Base-Backbone interact. energy: -0.467 local terms energy: -287.006792 where: bonds (distance) C4'-P energy: -57.045 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -64.418 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -73.914 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: 85 Temperature: 0.950000 Total energy: -1035.623761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.623761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.623761 (E_RNA) where: Base-Base interactions energy: -600.952 where: short stacking energy: -272.915 Base-Backbone interact. energy: -1.101 local terms energy: -289.571257 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -64.247 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -76.080 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: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1015.619287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.619287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.619287 (E_RNA) where: Base-Base interactions energy: -589.356 where: short stacking energy: -247.596 Base-Backbone interact. energy: -1.924 local terms energy: -280.339768 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -75.366 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: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -939.920510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.920510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.520510 (E_RNA) where: Base-Base interactions energy: -557.840 where: short stacking energy: -240.046 Base-Backbone interact. energy: -0.131 local terms energy: -241.550091 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -56.122 flat angles C4'-P-C4' energy: -59.843 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -59.914 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: 85 Temperature: 1.100000 Total energy: -929.147003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.147003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.147003 (E_RNA) where: Base-Base interactions energy: -545.238 where: short stacking energy: -209.975 Base-Backbone interact. energy: -2.535 local terms energy: -237.373935 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -42.088 tors. eta vs tors. theta energy: -53.663 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: 85 Temperature: 1.150000 Total energy: -826.187445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.187445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.187445 (E_RNA) where: Base-Base interactions energy: -490.815 where: short stacking energy: -197.395 Base-Backbone interact. energy: 3.049 local terms energy: -230.421448 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -847.012209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.012209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.212209 (E_RNA) where: Base-Base interactions energy: -480.012 where: short stacking energy: -193.421 Base-Backbone interact. energy: 0.749 local terms energy: -230.949509 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -48.558 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: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -797.734011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.734011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.334011 (E_RNA) where: Base-Base interactions energy: -481.506 where: short stacking energy: -175.277 Base-Backbone interact. energy: 1.279 local terms energy: -213.106835 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -675.187421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.187421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.787421 (E_RNA) where: Base-Base interactions energy: -384.247 where: short stacking energy: -159.698 Base-Backbone interact. energy: -1.217 local terms energy: -185.324321 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -630.682480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.682480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.082480 (E_RNA) where: Base-Base interactions energy: -340.522 where: short stacking energy: -136.427 Base-Backbone interact. energy: -0.616 local terms energy: -186.944369 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -25.683 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: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1039.079168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.079168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.079168 (E_RNA) where: Base-Base interactions energy: -628.114 where: short stacking energy: -257.745 Base-Backbone interact. energy: -1.947 local terms energy: -265.017585 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -69.845 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: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1012.238680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.238680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.038680 (E_RNA) where: Base-Base interactions energy: -601.283 where: short stacking energy: -270.033 Base-Backbone interact. energy: -1.494 local terms energy: -267.261509 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -58.053 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -78.110 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: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -998.769462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.769462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.769462 (E_RNA) where: Base-Base interactions energy: -590.399 where: short stacking energy: -254.519 Base-Backbone interact. energy: -1.719 local terms energy: -271.651316 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -63.104 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -67.786 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: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -950.096088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.096088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.896088 (E_RNA) where: Base-Base interactions energy: -563.457 where: short stacking energy: -255.099 Base-Backbone interact. energy: -0.499 local terms energy: -243.940846 where: bonds (distance) C4'-P energy: -57.047 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -68.749 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: 86 Temperature: 1.100000 Total energy: -946.560271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.560271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.760271 (E_RNA) where: Base-Base interactions energy: -569.113 where: short stacking energy: -228.917 Base-Backbone interact. energy: 0.883 local terms energy: -241.530583 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -61.750 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: 86 Temperature: 1.150000 Total energy: -837.327240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.327240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.127240 (E_RNA) where: Base-Base interactions energy: -496.437 where: short stacking energy: -210.543 Base-Backbone interact. energy: -1.218 local terms energy: -224.472475 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -52.620 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: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -852.394090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.394090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.994090 (E_RNA) where: Base-Base interactions energy: -477.343 where: short stacking energy: -200.707 Base-Backbone interact. energy: -1.334 local terms energy: -233.316673 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -65.083 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: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -783.826580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.826580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.626580 (E_RNA) where: Base-Base interactions energy: -452.091 where: short stacking energy: -192.878 Base-Backbone interact. energy: -0.076 local terms energy: -225.459864 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -42.556 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: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -675.578013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.578013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.978013 (E_RNA) where: Base-Base interactions energy: -364.160 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.695 local terms energy: -208.122949 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -39.903 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: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -606.865324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.865324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.865324 (E_RNA) where: Base-Base interactions energy: -302.476 where: short stacking energy: -129.244 Base-Backbone interact. energy: -0.454 local terms energy: -195.935383 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1049.026100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.026100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.026100 (E_RNA) where: Base-Base interactions energy: -611.102 where: short stacking energy: -253.029 Base-Backbone interact. energy: -1.062 local terms energy: -292.861873 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -61.894 flat angles P-C4'-P energy: -43.031 tors. eta vs tors. theta energy: -75.172 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: 87 Temperature: 0.950000 Total energy: -1028.818276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.818276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.818276 (E_RNA) where: Base-Base interactions energy: -605.523 where: short stacking energy: -263.456 Base-Backbone interact. energy: 1.274 local terms energy: -280.569864 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -72.256 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: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -980.878111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.878111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.278111 (E_RNA) where: Base-Base interactions energy: -571.225 where: short stacking energy: -250.355 Base-Backbone interact. energy: -1.619 local terms energy: -269.434145 where: bonds (distance) C4'-P energy: -55.329 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -69.195 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: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -946.195439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.195439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.995439 (E_RNA) where: Base-Base interactions energy: -560.828 where: short stacking energy: -242.642 Base-Backbone interact. energy: -1.046 local terms energy: -242.121506 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -65.730 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: 87 Temperature: 1.100000 Total energy: -938.547917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.547917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.547917 (E_RNA) where: Base-Base interactions energy: -551.623 where: short stacking energy: -222.735 Base-Backbone interact. energy: -0.084 local terms energy: -242.840680 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -63.229 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: 87 Temperature: 1.150000 Total energy: -859.454346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.454346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.054346 (E_RNA) where: Base-Base interactions energy: -500.171 where: short stacking energy: -215.306 Base-Backbone interact. energy: -0.888 local terms energy: -217.994806 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -53.159 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: 87 Temperature: 1.200000 Total energy: -837.023587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.023587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.623587 (E_RNA) where: Base-Base interactions energy: -478.745 where: short stacking energy: -202.852 Base-Backbone interact. energy: -0.371 local terms energy: -244.508185 where: bonds (distance) C4'-P energy: -56.109 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -56.419 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: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -774.748797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.748797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.548797 (E_RNA) where: Base-Base interactions energy: -458.992 where: short stacking energy: -186.670 Base-Backbone interact. energy: 2.017 local terms energy: -211.573438 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -49.912 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: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -646.945743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.945743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.745743 (E_RNA) where: Base-Base interactions energy: -352.095 where: short stacking energy: -155.300 Base-Backbone interact. energy: -1.403 local terms energy: -187.247559 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -612.036452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.036452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.836452 (E_RNA) where: Base-Base interactions energy: -310.283 where: short stacking energy: -136.267 Base-Backbone interact. energy: 0.336 local terms energy: -195.890052 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -29.901 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: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1029.346492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.346492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.346492 (E_RNA) where: Base-Base interactions energy: -588.197 where: short stacking energy: -247.899 Base-Backbone interact. energy: -2.032 local terms energy: -295.117285 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -61.088 flat angles C4'-P-C4' energy: -61.008 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -75.493 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: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1012.582669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.582669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.982669 (E_RNA) where: Base-Base interactions energy: -607.113 where: short stacking energy: -263.190 Base-Backbone interact. energy: 1.826 local terms energy: -268.695617 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -71.478 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: 88 Temperature: 1.000000 Total energy: -989.294335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.294335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.294335 (E_RNA) where: Base-Base interactions energy: -577.197 where: short stacking energy: -245.514 Base-Backbone interact. energy: -1.663 local terms energy: -266.434233 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -58.651 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -72.767 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: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -930.322452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.322452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.922452 (E_RNA) where: Base-Base interactions energy: -544.881 where: short stacking energy: -233.998 Base-Backbone interact. energy: -0.692 local terms energy: -244.349845 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -58.764 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: 88 Temperature: 1.100000 Total energy: -942.640390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.640390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.240390 (E_RNA) where: Base-Base interactions energy: -552.680 where: short stacking energy: -219.138 Base-Backbone interact. energy: 1.472 local terms energy: -251.032585 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -62.046 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: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -862.986346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.986346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.186346 (E_RNA) where: Base-Base interactions energy: -479.986 where: short stacking energy: -188.519 Base-Backbone interact. energy: 1.985 local terms energy: -248.185219 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -53.664 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: 88 Temperature: 1.200000 Total energy: -834.249557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.249557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.449557 (E_RNA) where: Base-Base interactions energy: -497.358 where: short stacking energy: -198.479 Base-Backbone interact. energy: 1.718 local terms energy: -219.809429 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -733.158693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.158693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.758693 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.622 local terms energy: -206.614075 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -654.331728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.331728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.131728 (E_RNA) where: Base-Base interactions energy: -334.140 where: short stacking energy: -144.999 Base-Backbone interact. energy: -1.576 local terms energy: -212.416472 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -573.145515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.145515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.145515 (E_RNA) where: Base-Base interactions energy: -322.754 where: short stacking energy: -141.793 Base-Backbone interact. energy: 0.016 local terms energy: -151.407884 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -17.059 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1052.255798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.255798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.055798 (E_RNA) where: Base-Base interactions energy: -615.604 where: short stacking energy: -257.076 Base-Backbone interact. energy: -0.223 local terms energy: -294.228003 where: bonds (distance) C4'-P energy: -59.156 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -77.782 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: 89 Temperature: 0.950000 Total energy: -1025.887610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.887610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.887610 (E_RNA) where: Base-Base interactions energy: -604.692 where: short stacking energy: -262.288 Base-Backbone interact. energy: -0.121 local terms energy: -277.074323 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -59.920 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -77.845 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: 89 Temperature: 1.000000 Total energy: -999.718035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.718035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.518035 (E_RNA) where: Base-Base interactions energy: -585.885 where: short stacking energy: -247.737 Base-Backbone interact. energy: -0.137 local terms energy: -271.496255 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -73.747 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: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -946.203439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.203439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.203439 (E_RNA) where: Base-Base interactions energy: -546.724 where: short stacking energy: -222.022 Base-Backbone interact. energy: -3.508 local terms energy: -251.971794 where: bonds (distance) C4'-P energy: -59.087 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -62.039 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: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -923.619873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.619873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.419873 (E_RNA) where: Base-Base interactions energy: -537.005 where: short stacking energy: -230.450 Base-Backbone interact. energy: -0.494 local terms energy: -243.920594 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -66.814 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: 89 Temperature: 1.150000 Total energy: -910.498290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.498290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.898290 (E_RNA) where: Base-Base interactions energy: -546.503 where: short stacking energy: -237.681 Base-Backbone interact. energy: -1.741 local terms energy: -241.654450 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -64.410 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: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -826.716181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.716181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.516181 (E_RNA) where: Base-Base interactions energy: -451.245 where: short stacking energy: -193.288 Base-Backbone interact. energy: -1.399 local terms energy: -231.871539 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -58.619 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -54.151 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: 89 Temperature: 1.250000 Total energy: -765.749016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.749016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.549016 (E_RNA) where: Base-Base interactions energy: -445.850 where: short stacking energy: -181.271 Base-Backbone interact. energy: -1.450 local terms energy: -212.249451 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -49.958 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: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -716.879616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.879616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.279616 (E_RNA) where: Base-Base interactions energy: -401.149 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.444 local terms energy: -212.686644 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -35.631 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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -585.569740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.569740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.169740 (E_RNA) where: Base-Base interactions energy: -303.765 where: short stacking energy: -123.387 Base-Backbone interact. energy: -1.355 local terms energy: -176.049580 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1033.208074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.208074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.208074 (E_RNA) where: Base-Base interactions energy: -606.799 where: short stacking energy: -258.903 Base-Backbone interact. energy: -0.456 local terms energy: -281.953304 where: bonds (distance) C4'-P energy: -57.624 bonds (distance) P-C4' energy: -58.901 flat angles C4'-P-C4' energy: -59.711 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -74.084 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: 90 Temperature: 0.950000 Total energy: -1026.856167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.856167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.656167 (E_RNA) where: Base-Base interactions energy: -590.979 where: short stacking energy: -249.308 Base-Backbone interact. energy: -1.139 local terms energy: -292.537771 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -63.598 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -75.615 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: 90 Temperature: 1.000000 Total energy: -996.187890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.187890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.187890 (E_RNA) where: Base-Base interactions energy: -585.536 where: short stacking energy: -244.469 Base-Backbone interact. energy: -0.739 local terms energy: -265.913199 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -58.096 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -78.722 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: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -958.492167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.492167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.492167 (E_RNA) where: Base-Base interactions energy: -565.492 where: short stacking energy: -227.795 Base-Backbone interact. energy: 0.507 local terms energy: -249.506700 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -57.305 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -67.043 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: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -918.197612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.197612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.397612 (E_RNA) where: Base-Base interactions energy: -550.190 where: short stacking energy: -223.828 Base-Backbone interact. energy: 1.096 local terms energy: -250.304262 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -59.845 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: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -866.883665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.883665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.283665 (E_RNA) where: Base-Base interactions energy: -490.366 where: short stacking energy: -199.911 Base-Backbone interact. energy: 1.920 local terms energy: -239.837744 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -47.608 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: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -890.219965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.219965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.219965 (E_RNA) where: Base-Base interactions energy: -499.741 where: short stacking energy: -217.623 Base-Backbone interact. energy: -0.380 local terms energy: -255.099009 where: bonds (distance) C4'-P energy: -53.353 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -60.837 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: 90 Temperature: 1.250000 Total energy: -761.612716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.612716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.412716 (E_RNA) where: Base-Base interactions energy: -438.833 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.265 local terms energy: -216.314826 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -39.360 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: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -678.892431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.892431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.892431 (E_RNA) where: Base-Base interactions energy: -379.440 where: short stacking energy: -162.047 Base-Backbone interact. energy: 0.476 local terms energy: -191.928738 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -636.597851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.597851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.597851 (E_RNA) where: Base-Base interactions energy: -353.303 where: short stacking energy: -135.098 Base-Backbone interact. energy: -0.439 local terms energy: -174.855652 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1028.052644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.052644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.052644 (E_RNA) where: Base-Base interactions energy: -609.403 where: short stacking energy: -249.339 Base-Backbone interact. energy: -1.712 local terms energy: -272.937189 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -57.257 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -73.203 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: 91 Temperature: 0.950000 Total energy: -1017.928927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.928927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.528927 (E_RNA) where: Base-Base interactions energy: -600.872 where: short stacking energy: -255.294 Base-Backbone interact. energy: -0.148 local terms energy: -276.509178 where: bonds (distance) C4'-P energy: -60.525 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -74.557 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: 91 Temperature: 1.000000 Total energy: -983.648619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.648619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.648619 (E_RNA) where: Base-Base interactions energy: -566.162 where: short stacking energy: -246.595 Base-Backbone interact. energy: -2.355 local terms energy: -271.131385 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -67.798 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: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -962.923124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.923124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.923124 (E_RNA) where: Base-Base interactions energy: -563.462 where: short stacking energy: -227.617 Base-Backbone interact. energy: 1.478 local terms energy: -256.939476 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -61.830 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: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -886.040226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.040226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.040226 (E_RNA) where: Base-Base interactions energy: -537.007 where: short stacking energy: -219.545 Base-Backbone interact. energy: -1.341 local terms energy: -230.692246 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -56.162 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: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -919.604010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.604010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.404010 (E_RNA) where: Base-Base interactions energy: -529.728 where: short stacking energy: -239.590 Base-Backbone interact. energy: -0.717 local terms energy: -246.958612 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -76.747 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: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -864.853235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.853235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.453235 (E_RNA) where: Base-Base interactions energy: -483.059 where: short stacking energy: -200.480 Base-Backbone interact. energy: -0.609 local terms energy: -240.784315 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -53.656 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: 91 Temperature: 1.250000 Total energy: -772.692240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.692240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.492240 (E_RNA) where: Base-Base interactions energy: -449.132 where: short stacking energy: -181.194 Base-Backbone interact. energy: -0.732 local terms energy: -216.628345 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -44.299 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: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -670.496123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.496123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.096123 (E_RNA) where: Base-Base interactions energy: -369.843 where: short stacking energy: -177.495 Base-Backbone interact. energy: 0.047 local terms energy: -196.300006 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -643.506529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.506529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.506529 (E_RNA) where: Base-Base interactions energy: -340.793 where: short stacking energy: -143.769 Base-Backbone interact. energy: -1.218 local terms energy: -202.495537 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -31.662 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: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1065.726080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.726080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.326080 (E_RNA) where: Base-Base interactions energy: -631.075 where: short stacking energy: -264.112 Base-Backbone interact. energy: -0.834 local terms energy: -293.416957 where: bonds (distance) C4'-P energy: -55.738 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -64.740 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -75.491 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: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1007.674424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.674424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.674424 (E_RNA) where: Base-Base interactions energy: -603.965 where: short stacking energy: -250.967 Base-Backbone interact. energy: -0.008 local terms energy: -259.701641 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -69.604 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: 92 Temperature: 1.000000 Total energy: -1003.580733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.580733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.380733 (E_RNA) where: Base-Base interactions energy: -590.643 where: short stacking energy: -251.781 Base-Backbone interact. energy: 0.460 local terms energy: -271.197939 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -58.915 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -73.935 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -954.649588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.649588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.449588 (E_RNA) where: Base-Base interactions energy: -561.233 where: short stacking energy: -231.552 Base-Backbone interact. energy: -2.633 local terms energy: -248.583460 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -66.682 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -912.377597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.377597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.377597 (E_RNA) where: Base-Base interactions energy: -521.353 where: short stacking energy: -223.886 Base-Backbone interact. energy: -0.861 local terms energy: -246.163441 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -58.141 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -61.299 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: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -886.009184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.009184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.809184 (E_RNA) where: Base-Base interactions energy: -533.944 where: short stacking energy: -208.741 Base-Backbone interact. energy: -0.973 local terms energy: -235.892549 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -60.837 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: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -871.093167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.093167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.693167 (E_RNA) where: Base-Base interactions energy: -496.991 where: short stacking energy: -193.453 Base-Backbone interact. energy: -0.394 local terms energy: -233.308159 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -56.759 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: 92 Temperature: 1.250000 Total energy: -756.691393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.691393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.491393 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -193.910 Base-Backbone interact. energy: 1.462 local terms energy: -211.459285 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -43.268 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: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -678.664911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.664911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.464911 (E_RNA) where: Base-Base interactions energy: -359.427 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.854 local terms energy: -212.184712 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -611.825234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.825234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.225234 (E_RNA) where: Base-Base interactions energy: -316.992 where: short stacking energy: -146.455 Base-Backbone interact. energy: -1.291 local terms energy: -190.942078 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -40.782 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: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1049.390909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.390909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.390909 (E_RNA) where: Base-Base interactions energy: -618.047 where: short stacking energy: -253.822 Base-Backbone interact. energy: 0.400 local terms energy: -287.744272 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -60.914 flat angles C4'-P-C4' energy: -63.864 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -73.682 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: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1017.343063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.343063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.343063 (E_RNA) where: Base-Base interactions energy: -598.044 where: short stacking energy: -246.538 Base-Backbone interact. energy: -0.609 local terms energy: -274.689569 where: bonds (distance) C4'-P energy: -53.481 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -55.648 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -70.014 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: 93 Temperature: 1.000000 Total energy: -1004.308040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.308040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.308040 (E_RNA) where: Base-Base interactions energy: -592.761 where: short stacking energy: -237.178 Base-Backbone interact. energy: 1.245 local terms energy: -268.792794 where: bonds (distance) C4'-P energy: -55.499 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -69.092 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: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -947.490518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.490518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.090518 (E_RNA) where: Base-Base interactions energy: -545.695 where: short stacking energy: -227.730 Base-Backbone interact. energy: -1.458 local terms energy: -259.937189 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -45.519 tors. eta vs tors. theta energy: -67.750 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: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -926.097114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.097114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.897114 (E_RNA) where: Base-Base interactions energy: -528.452 where: short stacking energy: -230.020 Base-Backbone interact. energy: -0.807 local terms energy: -254.637492 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -65.761 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: 93 Temperature: 1.150000 Total energy: -847.327258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.327258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.527258 (E_RNA) where: Base-Base interactions energy: -508.290 where: short stacking energy: -194.681 Base-Backbone interact. energy: -1.125 local terms energy: -219.111655 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -42.261 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: 93 Temperature: 1.200000 Total energy: -882.072835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.072835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.272835 (E_RNA) where: Base-Base interactions energy: -522.160 where: short stacking energy: -221.514 Base-Backbone interact. energy: 3.743 local terms energy: -226.856209 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -60.134 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: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -752.708043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.708043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.708043 (E_RNA) where: Base-Base interactions energy: -433.511 where: short stacking energy: -182.059 Base-Backbone interact. energy: -0.803 local terms energy: -219.393666 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -50.031 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: 93 Temperature: 1.300000 Total energy: -680.822441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.822441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.822441 (E_RNA) where: Base-Base interactions energy: -374.896 where: short stacking energy: -152.025 Base-Backbone interact. energy: -0.834 local terms energy: -197.092213 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -595.734764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.734764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.934764 (E_RNA) where: Base-Base interactions energy: -299.052 where: short stacking energy: -116.665 Base-Backbone interact. energy: -0.413 local terms energy: -195.469614 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1039.130614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.130614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.730614 (E_RNA) where: Base-Base interactions energy: -616.863 where: short stacking energy: -270.107 Base-Backbone interact. energy: 0.465 local terms energy: -282.332409 where: bonds (distance) C4'-P energy: -57.263 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -59.459 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -75.853 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: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1005.591856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.591856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.591856 (E_RNA) where: Base-Base interactions energy: -598.674 where: short stacking energy: -261.264 Base-Backbone interact. energy: -1.033 local terms energy: -261.884740 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -60.478 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -70.425 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: 94 Temperature: 1.000000 Total energy: -1002.369053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.369053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.169053 (E_RNA) where: Base-Base interactions energy: -592.711 where: short stacking energy: -241.858 Base-Backbone interact. energy: -2.350 local terms energy: -265.107997 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -67.703 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: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -956.986380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.986380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.786380 (E_RNA) where: Base-Base interactions energy: -559.473 where: short stacking energy: -231.165 Base-Backbone interact. energy: -1.615 local terms energy: -253.698310 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -60.803 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: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -920.012084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.012084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.812084 (E_RNA) where: Base-Base interactions energy: -528.333 where: short stacking energy: -224.127 Base-Backbone interact. energy: -1.123 local terms energy: -248.355691 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -65.904 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: 94 Temperature: 1.150000 Total energy: -893.823026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.823026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.823026 (E_RNA) where: Base-Base interactions energy: -541.504 where: short stacking energy: -205.436 Base-Backbone interact. energy: -0.862 local terms energy: -234.456997 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -60.340 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -64.716 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: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -879.543566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.543566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.543566 (E_RNA) where: Base-Base interactions energy: -518.806 where: short stacking energy: -224.551 Base-Backbone interact. energy: 0.833 local terms energy: -226.569999 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -59.966 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: 94 Temperature: 1.250000 Total energy: -764.504010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.504010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.504010 (E_RNA) where: Base-Base interactions energy: -446.687 where: short stacking energy: -184.108 Base-Backbone interact. energy: -0.931 local terms energy: -208.886023 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -710.258115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.258115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.058115 (E_RNA) where: Base-Base interactions energy: -388.701 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.233 local terms energy: -215.124287 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -600.982235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.982235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.582235 (E_RNA) where: Base-Base interactions energy: -309.937 where: short stacking energy: -127.723 Base-Backbone interact. energy: 1.960 local terms energy: -197.605239 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1027.150559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.150559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.950559 (E_RNA) where: Base-Base interactions energy: -607.488 where: short stacking energy: -258.284 Base-Backbone interact. energy: -0.849 local terms energy: -276.614318 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -64.017 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: 95 Temperature: 0.950000 Total energy: -1003.700907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.700907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.700907 (E_RNA) where: Base-Base interactions energy: -578.829 where: short stacking energy: -249.446 Base-Backbone interact. energy: -1.362 local terms energy: -279.509456 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -58.516 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -78.587 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: 95 Temperature: 1.000000 Total energy: -997.839246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.839246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.839246 (E_RNA) where: Base-Base interactions energy: -585.310 where: short stacking energy: -249.208 Base-Backbone interact. energy: 0.513 local terms energy: -269.042206 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -74.507 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: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -948.443097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.443097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.443097 (E_RNA) where: Base-Base interactions energy: -558.456 where: short stacking energy: -218.910 Base-Backbone interact. energy: -0.472 local terms energy: -245.515834 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -59.963 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: 95 Temperature: 1.100000 Total energy: -946.660861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.660861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.460861 (E_RNA) where: Base-Base interactions energy: -539.269 where: short stacking energy: -237.996 Base-Backbone interact. energy: -1.086 local terms energy: -264.105909 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -59.187 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -76.103 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: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -911.422449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.422449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.022449 (E_RNA) where: Base-Base interactions energy: -513.745 where: short stacking energy: -211.456 Base-Backbone interact. energy: -0.876 local terms energy: -256.400905 where: bonds (distance) C4'-P energy: -55.105 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -72.726 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: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -875.251868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.251868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.651868 (E_RNA) where: Base-Base interactions energy: -514.145 where: short stacking energy: -216.625 Base-Backbone interact. energy: -0.784 local terms energy: -239.722857 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -59.584 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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -761.286015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.286015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.886015 (E_RNA) where: Base-Base interactions energy: -439.214 where: short stacking energy: -184.739 Base-Backbone interact. energy: -1.843 local terms energy: -215.828765 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -669.751608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.751608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.551608 (E_RNA) where: Base-Base interactions energy: -362.911 where: short stacking energy: -155.011 Base-Backbone interact. energy: 1.079 local terms energy: -201.720011 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -572.734552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.734552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.334552 (E_RNA) where: Base-Base interactions energy: -295.602 where: short stacking energy: -121.309 Base-Backbone interact. energy: -0.945 local terms energy: -189.787106 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1034.820277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.820277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.620277 (E_RNA) where: Base-Base interactions energy: -615.752 where: short stacking energy: -255.583 Base-Backbone interact. energy: -0.100 local terms energy: -276.768397 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -74.222 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: 96 Temperature: 0.950000 Total energy: -997.123340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.123340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.123340 (E_RNA) where: Base-Base interactions energy: -583.749 where: short stacking energy: -259.437 Base-Backbone interact. energy: -0.801 local terms energy: -268.572617 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -76.055 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: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -982.395258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.395258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.395258 (E_RNA) where: Base-Base interactions energy: -583.195 where: short stacking energy: -237.927 Base-Backbone interact. energy: -0.106 local terms energy: -255.094133 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -64.518 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: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -957.149939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.149939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.149939 (E_RNA) where: Base-Base interactions energy: -570.147 where: short stacking energy: -239.335 Base-Backbone interact. energy: -1.497 local terms energy: -241.505695 where: bonds (distance) C4'-P energy: -52.096 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -63.969 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: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -928.639125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.639125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.439125 (E_RNA) where: Base-Base interactions energy: -562.523 where: short stacking energy: -239.810 Base-Backbone interact. energy: -1.595 local terms energy: -222.320961 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -59.775 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: 96 Temperature: 1.150000 Total energy: -936.528174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.528174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.328174 (E_RNA) where: Base-Base interactions energy: -552.774 where: short stacking energy: -235.997 Base-Backbone interact. energy: -1.429 local terms energy: -240.124789 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -71.418 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: 96 Temperature: 1.200000 Total energy: -840.433995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.433995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.433995 (E_RNA) where: Base-Base interactions energy: -490.072 where: short stacking energy: -208.790 Base-Backbone interact. energy: -1.107 local terms energy: -232.254892 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -60.032 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -792.501591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.501591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.301591 (E_RNA) where: Base-Base interactions energy: -451.465 where: short stacking energy: -194.782 Base-Backbone interact. energy: 1.639 local terms energy: -236.475935 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -55.854 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: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -562.041217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.041217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.241217 (E_RNA) where: Base-Base interactions energy: -297.120 where: short stacking energy: -151.000 Base-Backbone interact. energy: -0.428 local terms energy: -181.693736 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -29.087 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: 96 Temperature: 1.350000 Total energy: -664.974758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.974758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.774758 (E_RNA) where: Base-Base interactions energy: -344.039 where: short stacking energy: -142.997 Base-Backbone interact. energy: -0.938 local terms energy: -213.797957 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -45.009 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: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1047.856572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.856572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.456572 (E_RNA) where: Base-Base interactions energy: -619.774 where: short stacking energy: -262.269 Base-Backbone interact. energy: 0.197 local terms energy: -287.879346 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -61.488 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -75.761 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: 97 Temperature: 0.950000 Total energy: -1030.632229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.632229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.432229 (E_RNA) where: Base-Base interactions energy: -594.395 where: short stacking energy: -264.450 Base-Backbone interact. energy: -0.398 local terms energy: -293.638555 where: bonds (distance) C4'-P energy: -57.656 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -65.912 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -75.330 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: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -970.542245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.542245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.542245 (E_RNA) where: Base-Base interactions energy: -561.636 where: short stacking energy: -218.165 Base-Backbone interact. energy: -1.519 local terms energy: -263.387348 where: bonds (distance) C4'-P energy: -59.326 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -67.589 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: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -965.321066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.321066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.121066 (E_RNA) where: Base-Base interactions energy: -563.664 where: short stacking energy: -224.108 Base-Backbone interact. energy: -2.042 local terms energy: -257.414825 where: bonds (distance) C4'-P energy: -58.348 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -57.591 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: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -926.837752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.837752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.237752 (E_RNA) where: Base-Base interactions energy: -544.251 where: short stacking energy: -213.920 Base-Backbone interact. energy: -1.652 local terms energy: -242.333882 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -57.508 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -56.563 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: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -946.150390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.150390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.550390 (E_RNA) where: Base-Base interactions energy: -556.210 where: short stacking energy: -243.052 Base-Backbone interact. energy: -1.124 local terms energy: -250.216645 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -71.174 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: 97 Temperature: 1.200000 Total energy: -843.541754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.541754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.341754 (E_RNA) where: Base-Base interactions energy: -501.355 where: short stacking energy: -206.192 Base-Backbone interact. energy: -1.501 local terms energy: -225.485445 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -57.849 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: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -782.208242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.208242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.408242 (E_RNA) where: Base-Base interactions energy: -455.728 where: short stacking energy: -197.169 Base-Backbone interact. energy: 4.468 local terms energy: -230.148769 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -58.245 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: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -533.139010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.139010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.739010 (E_RNA) where: Base-Base interactions energy: -265.021 where: short stacking energy: -124.249 Base-Backbone interact. energy: -0.911 local terms energy: -189.806724 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -669.718966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.718966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.318966 (E_RNA) where: Base-Base interactions energy: -363.157 where: short stacking energy: -150.977 Base-Backbone interact. energy: -1.287 local terms energy: -200.875157 where: bonds (distance) C4'-P energy: -50.629 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1049.090866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.090866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.890866 (E_RNA) where: Base-Base interactions energy: -626.276 where: short stacking energy: -273.350 Base-Backbone interact. energy: -1.014 local terms energy: -279.601072 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -73.134 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: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1031.320747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.320747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.120747 (E_RNA) where: Base-Base interactions energy: -606.308 where: short stacking energy: -262.432 Base-Backbone interact. energy: 0.434 local terms energy: -283.247256 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -59.142 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -84.632 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: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1010.208988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.208988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.808988 (E_RNA) where: Base-Base interactions energy: -595.007 where: short stacking energy: -236.573 Base-Backbone interact. energy: 3.490 local terms energy: -278.291853 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -61.121 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -77.274 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: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -952.631687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.631687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.431687 (E_RNA) where: Base-Base interactions energy: -551.858 where: short stacking energy: -220.348 Base-Backbone interact. energy: -0.885 local terms energy: -257.688490 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -59.102 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: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -934.343550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.343550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.143550 (E_RNA) where: Base-Base interactions energy: -535.641 where: short stacking energy: -236.160 Base-Backbone interact. energy: -0.472 local terms energy: -256.030002 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -66.079 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: 98 Temperature: 1.150000 Total energy: -947.968801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.968801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.768801 (E_RNA) where: Base-Base interactions energy: -546.663 where: short stacking energy: -243.999 Base-Backbone interact. energy: -1.407 local terms energy: -257.698953 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -70.229 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: 98 Temperature: 1.200000 Total energy: -847.118324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.118324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.918324 (E_RNA) where: Base-Base interactions energy: -481.085 where: short stacking energy: -206.737 Base-Backbone interact. energy: -0.793 local terms energy: -250.040390 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -63.246 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: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -800.324963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.324963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.324963 (E_RNA) where: Base-Base interactions energy: -447.602 where: short stacking energy: -197.850 Base-Backbone interact. energy: -2.155 local terms energy: -242.567592 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -54.399 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -735.861608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.861608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.461608 (E_RNA) where: Base-Base interactions energy: -434.451 where: short stacking energy: -183.271 Base-Backbone interact. energy: 2.659 local terms energy: -199.669163 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -522.832715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.832715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.632715 (E_RNA) where: Base-Base interactions energy: -274.541 where: short stacking energy: -130.345 Base-Backbone interact. energy: -0.535 local terms energy: -168.556090 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1044.410314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.410314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.410314 (E_RNA) where: Base-Base interactions energy: -611.977 where: short stacking energy: -260.967 Base-Backbone interact. energy: -1.095 local terms energy: -287.338561 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -76.179 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: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1027.235328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.235328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.235328 (E_RNA) where: Base-Base interactions energy: -601.422 where: short stacking energy: -255.180 Base-Backbone interact. energy: -0.274 local terms energy: -281.539058 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -57.865 flat angles C4'-P-C4' energy: -60.158 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -75.082 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: 99 Temperature: 1.000000 Total energy: -989.848196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.848196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.648196 (E_RNA) where: Base-Base interactions energy: -569.949 where: short stacking energy: -230.513 Base-Backbone interact. energy: -1.088 local terms energy: -276.611428 where: bonds (distance) C4'-P energy: -55.602 bonds (distance) P-C4' energy: -59.069 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -63.632 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: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -916.461571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.461571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.061571 (E_RNA) where: Base-Base interactions energy: -549.683 where: short stacking energy: -226.734 Base-Backbone interact. energy: -0.512 local terms energy: -225.867354 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -63.626 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: 99 Temperature: 1.100000 Total energy: -939.919723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.919723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.519723 (E_RNA) where: Base-Base interactions energy: -551.111 where: short stacking energy: -214.095 Base-Backbone interact. energy: -1.608 local terms energy: -246.800843 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -50.829 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: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -937.483413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.483413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.283413 (E_RNA) where: Base-Base interactions energy: -577.709 where: short stacking energy: -227.335 Base-Backbone interact. energy: 1.042 local terms energy: -218.616451 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -58.078 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: 99 Temperature: 1.200000 Total energy: -859.375391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.375391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.575391 (E_RNA) where: Base-Base interactions energy: -492.810 where: short stacking energy: -202.573 Base-Backbone interact. energy: -1.071 local terms energy: -246.695278 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -64.968 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -749.590174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.590174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.990174 (E_RNA) where: Base-Base interactions energy: -441.337 where: short stacking energy: -175.670 Base-Backbone interact. energy: -0.950 local terms energy: -204.703376 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -49.438 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: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -674.862683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.862683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.662683 (E_RNA) where: Base-Base interactions energy: -356.641 where: short stacking energy: -148.385 Base-Backbone interact. energy: -1.876 local terms energy: -210.145373 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -542.497038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.497038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.497038 (E_RNA) where: Base-Base interactions energy: -288.086 where: short stacking energy: -144.756 Base-Backbone interact. energy: 0.905 local terms energy: -183.315205 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1048.477054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.477054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.877054 (E_RNA) where: Base-Base interactions energy: -618.687 where: short stacking energy: -269.957 Base-Backbone interact. energy: -1.744 local terms energy: -289.446723 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -62.157 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -82.129 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: 100 Temperature: 0.950000 Total energy: -1030.937783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.937783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.737783 (E_RNA) where: Base-Base interactions energy: -612.203 where: short stacking energy: -253.251 Base-Backbone interact. energy: -1.102 local terms energy: -275.432441 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -72.979 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: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1001.525801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.525801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.325801 (E_RNA) where: Base-Base interactions energy: -586.482 where: short stacking energy: -242.033 Base-Backbone interact. energy: -1.619 local terms energy: -271.225195 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -65.412 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -73.691 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: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -937.021462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.021462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.621462 (E_RNA) where: Base-Base interactions energy: -536.017 where: short stacking energy: -221.076 Base-Backbone interact. energy: -2.049 local terms energy: -258.555501 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -63.419 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: 100 Temperature: 1.100000 Total energy: -938.329179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.329179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.129179 (E_RNA) where: Base-Base interactions energy: -568.307 where: short stacking energy: -223.174 Base-Backbone interact. energy: 0.284 local terms energy: -228.106550 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -51.474 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: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -909.039744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.039744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.839744 (E_RNA) where: Base-Base interactions energy: -519.082 where: short stacking energy: -217.970 Base-Backbone interact. energy: -0.754 local terms energy: -247.004206 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -60.514 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: 100 Temperature: 1.200000 Total energy: -814.464865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.464865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.264865 (E_RNA) where: Base-Base interactions energy: -487.128 where: short stacking energy: -196.802 Base-Backbone interact. energy: 2.191 local terms energy: -214.327729 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -53.063 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: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -782.865480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.865480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.465480 (E_RNA) where: Base-Base interactions energy: -449.606 where: short stacking energy: -181.328 Base-Backbone interact. energy: -0.535 local terms energy: -228.325097 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -690.593668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.593668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.593668 (E_RNA) where: Base-Base interactions energy: -381.296 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.406 local terms energy: -191.891307 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -36.842 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: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -516.067215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.067215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.867215 (E_RNA) where: Base-Base interactions energy: -255.399 where: short stacking energy: -98.753 Base-Backbone interact. energy: 0.271 local terms energy: -181.738937 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1052.513826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.513826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.113826 (E_RNA) where: Base-Base interactions energy: -630.667 where: short stacking energy: -263.512 Base-Backbone interact. energy: 4.863 local terms energy: -286.308988 where: bonds (distance) C4'-P energy: -55.801 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -77.515 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: 101 Temperature: 0.950000 Total energy: -1031.960693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.960693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.960693 (E_RNA) where: Base-Base interactions energy: -613.534 where: short stacking energy: -268.621 Base-Backbone interact. energy: 0.783 local terms energy: -275.210408 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -73.614 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: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -991.552460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.552460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.552460 (E_RNA) where: Base-Base interactions energy: -572.794 where: short stacking energy: -242.309 Base-Backbone interact. energy: -1.610 local terms energy: -273.148213 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -59.786 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -68.733 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -936.611169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.611169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.611169 (E_RNA) where: Base-Base interactions energy: -556.403 where: short stacking energy: -223.518 Base-Backbone interact. energy: -1.051 local terms energy: -235.157519 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -60.068 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: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -911.509611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.509611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.509611 (E_RNA) where: Base-Base interactions energy: -520.240 where: short stacking energy: -207.805 Base-Backbone interact. energy: -0.543 local terms energy: -246.726414 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -56.880 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: 101 Temperature: 1.150000 Total energy: -908.754837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.754837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.354837 (E_RNA) where: Base-Base interactions energy: -515.253 where: short stacking energy: -214.685 Base-Backbone interact. energy: 1.785 local terms energy: -254.886283 where: bonds (distance) C4'-P energy: -51.231 bonds (distance) P-C4' energy: -59.501 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -66.469 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: 101 Temperature: 1.200000 Total energy: -816.225974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.225974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.825974 (E_RNA) where: Base-Base interactions energy: -468.247 where: short stacking energy: -205.424 Base-Backbone interact. energy: 0.767 local terms energy: -235.346510 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -54.605 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -53.242 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: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -761.996502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.996502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.996502 (E_RNA) where: Base-Base interactions energy: -440.407 where: short stacking energy: -171.960 Base-Backbone interact. energy: 1.829 local terms energy: -215.418877 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -57.828 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -701.675587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.675587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.875587 (E_RNA) where: Base-Base interactions energy: -379.636 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.511 local terms energy: -184.728453 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -25.976 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: 101 Temperature: 1.350000 Total energy: -569.645534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.645534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.845534 (E_RNA) where: Base-Base interactions energy: -305.000 where: short stacking energy: -138.071 Base-Backbone interact. energy: -0.280 local terms energy: -163.564998 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1041.981048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.981048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.781048 (E_RNA) where: Base-Base interactions energy: -622.375 where: short stacking energy: -262.877 Base-Backbone interact. energy: 2.244 local terms energy: -279.650115 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -61.763 flat angles C4'-P-C4' energy: -61.075 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -72.415 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: 102 Temperature: 0.950000 Total energy: -1024.973431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.973431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.773431 (E_RNA) where: Base-Base interactions energy: -599.006 where: short stacking energy: -263.153 Base-Backbone interact. energy: -0.527 local terms energy: -283.240135 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -65.234 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -77.297 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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1001.265689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.265689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.865689 (E_RNA) where: Base-Base interactions energy: -594.259 where: short stacking energy: -224.281 Base-Backbone interact. energy: -0.420 local terms energy: -266.186646 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -60.087 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -61.577 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: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -945.405065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.405065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.405065 (E_RNA) where: Base-Base interactions energy: -567.692 where: short stacking energy: -226.997 Base-Backbone interact. energy: 0.881 local terms energy: -234.594104 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -48.925 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: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -906.403012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.403012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.203012 (E_RNA) where: Base-Base interactions energy: -510.812 where: short stacking energy: -208.023 Base-Backbone interact. energy: -0.413 local terms energy: -252.978113 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -54.946 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -57.305 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: 102 Temperature: 1.150000 Total energy: -938.687299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.687299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.687299 (E_RNA) where: Base-Base interactions energy: -552.525 where: short stacking energy: -232.270 Base-Backbone interact. energy: -0.459 local terms energy: -241.703591 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -60.867 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: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -825.696258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.696258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.496258 (E_RNA) where: Base-Base interactions energy: -474.886 where: short stacking energy: -204.420 Base-Backbone interact. energy: -0.634 local terms energy: -234.976804 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -54.778 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: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -727.852313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.852313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.652313 (E_RNA) where: Base-Base interactions energy: -421.880 where: short stacking energy: -190.891 Base-Backbone interact. energy: -2.284 local terms energy: -197.488211 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -51.745 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: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -783.779845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.779845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.579845 (E_RNA) where: Base-Base interactions energy: -446.115 where: short stacking energy: -176.307 Base-Backbone interact. energy: 0.009 local terms energy: -195.473772 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -50.773 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: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -611.281621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.281621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.081621 (E_RNA) where: Base-Base interactions energy: -318.296 where: short stacking energy: -140.892 Base-Backbone interact. energy: 0.125 local terms energy: -186.910047 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1050.320005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.320005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.720005 (E_RNA) where: Base-Base interactions energy: -610.888 where: short stacking energy: -272.448 Base-Backbone interact. energy: -1.207 local terms energy: -299.625330 where: bonds (distance) C4'-P energy: -62.368 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -67.163 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -82.085 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: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1027.960783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.960783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.360783 (E_RNA) where: Base-Base interactions energy: -595.802 where: short stacking energy: -272.028 Base-Backbone interact. energy: -1.717 local terms energy: -291.841084 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -61.737 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -82.354 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: 103 Temperature: 1.000000 Total energy: -1023.124953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.124953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.124953 (E_RNA) where: Base-Base interactions energy: -590.290 where: short stacking energy: -254.035 Base-Backbone interact. energy: 2.562 local terms energy: -291.397088 where: bonds (distance) C4'-P energy: -57.717 bonds (distance) P-C4' energy: -57.010 flat angles C4'-P-C4' energy: -61.322 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -78.129 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: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -957.116222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.116222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.716222 (E_RNA) where: Base-Base interactions energy: -569.683 where: short stacking energy: -236.900 Base-Backbone interact. energy: 1.082 local terms energy: -248.114683 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -61.058 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: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -902.107022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.107022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.507022 (E_RNA) where: Base-Base interactions energy: -518.544 where: short stacking energy: -230.060 Base-Backbone interact. energy: -0.474 local terms energy: -244.489525 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -60.767 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: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -918.412532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.412532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.612532 (E_RNA) where: Base-Base interactions energy: -537.684 where: short stacking energy: -222.884 Base-Backbone interact. energy: -1.046 local terms energy: -242.883267 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -63.084 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: 103 Temperature: 1.200000 Total energy: -856.026189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.026189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.426189 (E_RNA) where: Base-Base interactions energy: -507.166 where: short stacking energy: -211.664 Base-Backbone interact. energy: 0.729 local terms energy: -228.988415 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -59.183 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: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -821.512521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.512521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.512521 (E_RNA) where: Base-Base interactions energy: -456.119 where: short stacking energy: -186.251 Base-Backbone interact. energy: 0.390 local terms energy: -230.783514 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -46.966 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: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -665.524029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.524029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.324029 (E_RNA) where: Base-Base interactions energy: -356.193 where: short stacking energy: -136.288 Base-Backbone interact. energy: 1.159 local terms energy: -204.289974 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -624.878957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.878957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.478957 (E_RNA) where: Base-Base interactions energy: -343.919 where: short stacking energy: -155.909 Base-Backbone interact. energy: 0.314 local terms energy: -176.873750 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -4.856 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1063.999958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.999958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.999958 (E_RNA) where: Base-Base interactions energy: -636.773 where: short stacking energy: -281.970 Base-Backbone interact. energy: -0.733 local terms energy: -282.494195 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -62.553 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -76.146 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: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -995.147840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.147840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.947840 (E_RNA) where: Base-Base interactions energy: -587.731 where: short stacking energy: -239.978 Base-Backbone interact. energy: -1.064 local terms energy: -264.152878 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -62.613 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: 104 Temperature: 1.000000 Total energy: -1008.387516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.387516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.187516 (E_RNA) where: Base-Base interactions energy: -600.113 where: short stacking energy: -261.425 Base-Backbone interact. energy: 0.841 local terms energy: -266.915274 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -75.216 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: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -952.908562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.908562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.908562 (E_RNA) where: Base-Base interactions energy: -573.436 where: short stacking energy: -228.621 Base-Backbone interact. energy: -0.839 local terms energy: -234.632919 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -63.797 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: 104 Temperature: 1.100000 Total energy: -952.949089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.949089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.749089 (E_RNA) where: Base-Base interactions energy: -546.199 where: short stacking energy: -235.423 Base-Backbone interact. energy: 0.508 local terms energy: -265.057371 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -62.000 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -69.428 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: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -891.119153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.119153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.919153 (E_RNA) where: Base-Base interactions energy: -516.715 where: short stacking energy: -209.899 Base-Backbone interact. energy: 2.111 local terms energy: -234.315568 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -54.650 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: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -874.615915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.615915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.815915 (E_RNA) where: Base-Base interactions energy: -532.045 where: short stacking energy: -217.206 Base-Backbone interact. energy: -0.181 local terms energy: -223.590814 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -58.013 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: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -787.734039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.734039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.934039 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.548 local terms energy: -226.940770 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -38.381 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: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -675.096758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.096758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.896758 (E_RNA) where: Base-Base interactions energy: -382.285 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.730 local terms energy: -185.882084 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -617.821094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.821094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.421094 (E_RNA) where: Base-Base interactions energy: -345.485 where: short stacking energy: -155.828 Base-Backbone interact. energy: -0.941 local terms energy: -166.994248 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1048.842685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.842685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.642685 (E_RNA) where: Base-Base interactions energy: -612.140 where: short stacking energy: -251.831 Base-Backbone interact. energy: -0.879 local terms energy: -293.624206 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -59.940 flat angles C4'-P-C4' energy: -62.354 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -81.238 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: 105 Temperature: 0.950000 Total energy: -1023.072430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.072430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.072430 (E_RNA) where: Base-Base interactions energy: -608.477 where: short stacking energy: -259.233 Base-Backbone interact. energy: -0.680 local terms energy: -269.915440 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -76.050 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: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -990.154243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.154243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.154243 (E_RNA) where: Base-Base interactions energy: -593.720 where: short stacking energy: -247.092 Base-Backbone interact. energy: 0.223 local terms energy: -252.656366 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -58.259 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -71.156 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: 105 Temperature: 1.050000 Total energy: -959.977143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.977143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.577143 (E_RNA) where: Base-Base interactions energy: -545.782 where: short stacking energy: -248.289 Base-Backbone interact. energy: -0.711 local terms energy: -273.084553 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -64.132 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -70.966 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: 105 Temperature: 1.100000 Total energy: -947.680374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.680374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.280374 (E_RNA) where: Base-Base interactions energy: -565.236 where: short stacking energy: -224.069 Base-Backbone interact. energy: 2.409 local terms energy: -244.453575 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -55.993 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: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -887.983453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.983453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.783453 (E_RNA) where: Base-Base interactions energy: -514.429 where: short stacking energy: -208.400 Base-Backbone interact. energy: -1.095 local terms energy: -230.259888 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -60.744 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: 105 Temperature: 1.200000 Total energy: -855.801792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.801792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.201792 (E_RNA) where: Base-Base interactions energy: -498.102 where: short stacking energy: -209.918 Base-Backbone interact. energy: -1.943 local terms energy: -235.156896 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -58.263 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -57.903 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: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -780.011597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.011597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.211597 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.150 local terms energy: -215.810983 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -42.521 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: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -698.439569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.439569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.439569 (E_RNA) where: Base-Base interactions energy: -381.315 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.507 local terms energy: -208.617798 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -619.823408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.823408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.623408 (E_RNA) where: Base-Base interactions energy: -314.194 where: short stacking energy: -129.071 Base-Backbone interact. energy: 5.223 local terms energy: -204.652518 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1045.970722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.970722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.770722 (E_RNA) where: Base-Base interactions energy: -599.613 where: short stacking energy: -249.400 Base-Backbone interact. energy: -0.677 local terms energy: -303.481113 where: bonds (distance) C4'-P energy: -61.336 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -64.489 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -82.649 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: 106 Temperature: 0.950000 Total energy: -1028.676291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.676291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.676291 (E_RNA) where: Base-Base interactions energy: -617.157 where: short stacking energy: -273.195 Base-Backbone interact. energy: -0.111 local terms energy: -267.408818 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -70.961 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: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -999.475399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.475399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.075399 (E_RNA) where: Base-Base interactions energy: -600.551 where: short stacking energy: -233.167 Base-Backbone interact. energy: -0.868 local terms energy: -257.656181 where: bonds (distance) C4'-P energy: -53.343 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -63.534 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: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -949.778105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.778105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.778105 (E_RNA) where: Base-Base interactions energy: -552.558 where: short stacking energy: -233.721 Base-Backbone interact. energy: -2.238 local terms energy: -250.982156 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -57.218 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: 106 Temperature: 1.100000 Total energy: -933.410178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.410178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.010178 (E_RNA) where: Base-Base interactions energy: -552.102 where: short stacking energy: -224.486 Base-Backbone interact. energy: 4.333 local terms energy: -245.241726 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -61.840 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: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -894.203377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.203377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.203377 (E_RNA) where: Base-Base interactions energy: -515.072 where: short stacking energy: -213.389 Base-Backbone interact. energy: -0.507 local terms energy: -234.624812 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -61.855 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: 106 Temperature: 1.200000 Total energy: -824.616495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.616495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.616495 (E_RNA) where: Base-Base interactions energy: -471.351 where: short stacking energy: -199.141 Base-Backbone interact. energy: -0.875 local terms energy: -235.389876 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -65.353 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: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -834.374894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.374894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.174894 (E_RNA) where: Base-Base interactions energy: -479.633 where: short stacking energy: -178.913 Base-Backbone interact. energy: -0.144 local terms energy: -212.398536 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -44.183 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: 106 Temperature: 1.300000 Total energy: -652.258246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.258246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.258246 (E_RNA) where: Base-Base interactions energy: -356.162 where: short stacking energy: -146.901 Base-Backbone interact. energy: -0.332 local terms energy: -187.764759 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -653.049211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.049211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.049211 (E_RNA) where: Base-Base interactions energy: -342.581 where: short stacking energy: -151.230 Base-Backbone interact. energy: 0.423 local terms energy: -202.891053 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1038.769510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.769510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.769510 (E_RNA) where: Base-Base interactions energy: -604.602 where: short stacking energy: -269.113 Base-Backbone interact. energy: -1.137 local terms energy: -289.030477 where: bonds (distance) C4'-P energy: -56.113 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -45.195 tors. eta vs tors. theta energy: -79.876 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: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1032.102628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.102628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.902628 (E_RNA) where: Base-Base interactions energy: -625.390 where: short stacking energy: -275.240 Base-Backbone interact. energy: -1.339 local terms energy: -263.173706 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -79.929 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: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1005.645027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.645027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.645027 (E_RNA) where: Base-Base interactions energy: -591.329 where: short stacking energy: -247.205 Base-Backbone interact. energy: -1.481 local terms energy: -268.834715 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -58.092 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -68.514 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: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -963.798684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.798684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.998684 (E_RNA) where: Base-Base interactions energy: -569.262 where: short stacking energy: -224.965 Base-Backbone interact. energy: -0.471 local terms energy: -257.265990 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -62.201 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -65.755 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: 107 Temperature: 1.100000 Total energy: -919.514209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.514209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.114209 (E_RNA) where: Base-Base interactions energy: -535.561 where: short stacking energy: -211.711 Base-Backbone interact. energy: -0.291 local terms energy: -243.262305 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -46.722 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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -934.522945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.522945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.922945 (E_RNA) where: Base-Base interactions energy: -538.758 where: short stacking energy: -227.609 Base-Backbone interact. energy: 1.453 local terms energy: -258.618058 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -57.919 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -65.457 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: 107 Temperature: 1.200000 Total energy: -829.486235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.486235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.886235 (E_RNA) where: Base-Base interactions energy: -484.181 where: short stacking energy: -194.370 Base-Backbone interact. energy: -0.514 local terms energy: -224.190892 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -49.762 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: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -852.085286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.085286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.885286 (E_RNA) where: Base-Base interactions energy: -470.902 where: short stacking energy: -199.869 Base-Backbone interact. energy: 0.784 local terms energy: -239.767499 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -59.006 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: 107 Temperature: 1.300000 Total energy: -646.693875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.693875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.693875 (E_RNA) where: Base-Base interactions energy: -352.118 where: short stacking energy: -144.041 Base-Backbone interact. energy: 0.633 local terms energy: -187.208114 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -658.829713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.829713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.429713 (E_RNA) where: Base-Base interactions energy: -362.371 where: short stacking energy: -151.809 Base-Backbone interact. energy: -0.900 local terms energy: -191.158733 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1075.455073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.455073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.455073 (E_RNA) where: Base-Base interactions energy: -641.428 where: short stacking energy: -267.082 Base-Backbone interact. energy: -0.966 local terms energy: -289.060952 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -67.659 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -77.999 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: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1022.794259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.794259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.794259 (E_RNA) where: Base-Base interactions energy: -594.952 where: short stacking energy: -260.516 Base-Backbone interact. energy: -0.246 local terms energy: -283.596170 where: bonds (distance) C4'-P energy: -56.138 bonds (distance) P-C4' energy: -59.661 flat angles C4'-P-C4' energy: -57.107 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -72.708 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: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -972.034960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.034960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.834960 (E_RNA) where: Base-Base interactions energy: -592.939 where: short stacking energy: -230.986 Base-Backbone interact. energy: 2.039 local terms energy: -238.935179 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -58.298 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -66.622 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: 108 Temperature: 1.050000 Total energy: -955.119175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.119175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.719175 (E_RNA) where: Base-Base interactions energy: -564.034 where: short stacking energy: -229.785 Base-Backbone interact. energy: -1.563 local terms energy: -249.122051 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -64.300 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: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -926.724405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.724405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.724405 (E_RNA) where: Base-Base interactions energy: -541.670 where: short stacking energy: -240.025 Base-Backbone interact. energy: -0.946 local terms energy: -240.108148 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -71.308 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: 108 Temperature: 1.150000 Total energy: -880.808612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.808612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.808612 (E_RNA) where: Base-Base interactions energy: -499.252 where: short stacking energy: -199.690 Base-Backbone interact. energy: 0.588 local terms energy: -238.144820 where: bonds (distance) C4'-P energy: -59.576 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -45.188 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: 108 Temperature: 1.200000 Total energy: -861.367105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.367105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.767105 (E_RNA) where: Base-Base interactions energy: -498.772 where: short stacking energy: -210.748 Base-Backbone interact. energy: -0.327 local terms energy: -223.668826 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -51.035 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: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -761.491884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.491884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.491884 (E_RNA) where: Base-Base interactions energy: -418.992 where: short stacking energy: -177.027 Base-Backbone interact. energy: -1.845 local terms energy: -223.655001 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -38.164 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: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -647.642264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.642264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.642264 (E_RNA) where: Base-Base interactions energy: -352.174 where: short stacking energy: -163.365 Base-Backbone interact. energy: 0.753 local terms energy: -188.220787 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -619.708101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.708101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.308101 (E_RNA) where: Base-Base interactions energy: -334.260 where: short stacking energy: -139.024 Base-Backbone interact. energy: 0.784 local terms energy: -181.832558 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1060.764618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.764618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.764618 (E_RNA) where: Base-Base interactions energy: -622.984 where: short stacking energy: -272.623 Base-Backbone interact. energy: 0.282 local terms energy: -294.062715 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -57.607 flat angles C4'-P-C4' energy: -67.035 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -80.931 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: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1041.382437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.382437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.982437 (E_RNA) where: Base-Base interactions energy: -619.931 where: short stacking energy: -260.685 Base-Backbone interact. energy: -1.329 local terms energy: -279.722633 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -57.560 flat angles C4'-P-C4' energy: -60.423 flat angles P-C4'-P energy: -45.143 tors. eta vs tors. theta energy: -71.589 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: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -978.574673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.574673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.574673 (E_RNA) where: Base-Base interactions energy: -593.996 where: short stacking energy: -232.339 Base-Backbone interact. energy: -2.319 local terms energy: -238.259696 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -61.016 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: 109 Temperature: 1.050000 Total energy: -968.121369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.121369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.721369 (E_RNA) where: Base-Base interactions energy: -574.078 where: short stacking energy: -223.871 Base-Backbone interact. energy: -1.804 local terms energy: -251.839014 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -62.096 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: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -900.779522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.779522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.579522 (E_RNA) where: Base-Base interactions energy: -517.957 where: short stacking energy: -226.246 Base-Backbone interact. energy: -0.487 local terms energy: -240.135292 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -64.338 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: 109 Temperature: 1.150000 Total energy: -895.553376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.553376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.153376 (E_RNA) where: Base-Base interactions energy: -493.493 where: short stacking energy: -204.496 Base-Backbone interact. energy: -3.303 local terms energy: -258.357555 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -58.370 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: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -882.667686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.667686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.467686 (E_RNA) where: Base-Base interactions energy: -506.927 where: short stacking energy: -202.974 Base-Backbone interact. energy: -2.369 local terms energy: -231.172475 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -49.890 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: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -776.534316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.534316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.934316 (E_RNA) where: Base-Base interactions energy: -446.428 where: short stacking energy: -188.462 Base-Backbone interact. energy: -0.386 local terms energy: -209.120026 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -54.533 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: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -648.617877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.617877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.617877 (E_RNA) where: Base-Base interactions energy: -351.920 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.231 local terms energy: -188.466634 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -657.709646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.709646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.109646 (E_RNA) where: Base-Base interactions energy: -382.200 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.880 local terms energy: -172.028768 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -26.908 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: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1070.328955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.328955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.328955 (E_RNA) where: Base-Base interactions energy: -630.151 where: short stacking energy: -277.877 Base-Backbone interact. energy: 0.662 local terms energy: -296.840049 where: bonds (distance) C4'-P energy: -56.031 bonds (distance) P-C4' energy: -57.642 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -82.050 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: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1020.179711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.179711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.979711 (E_RNA) where: Base-Base interactions energy: -600.051 where: short stacking energy: -254.435 Base-Backbone interact. energy: -1.093 local terms energy: -276.835327 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -71.953 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: 110 Temperature: 1.000000 Total energy: -962.950330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.950330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.750330 (E_RNA) where: Base-Base interactions energy: -562.979 where: short stacking energy: -226.518 Base-Backbone interact. energy: -2.005 local terms energy: -255.765702 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -67.353 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: 110 Temperature: 1.050000 Total energy: -945.869813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.869813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.669813 (E_RNA) where: Base-Base interactions energy: -552.443 where: short stacking energy: -232.200 Base-Backbone interact. energy: -0.307 local terms energy: -250.919911 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -62.345 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: 110 Temperature: 1.100000 Total energy: -923.578513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.578513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.178513 (E_RNA) where: Base-Base interactions energy: -533.519 where: short stacking energy: -225.693 Base-Backbone interact. energy: -1.895 local terms energy: -247.764142 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -68.828 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: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -857.824195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.824195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.824195 (E_RNA) where: Base-Base interactions energy: -490.272 where: short stacking energy: -200.481 Base-Backbone interact. energy: -0.119 local terms energy: -223.433177 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -50.923 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: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -872.189748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.189748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.989748 (E_RNA) where: Base-Base interactions energy: -510.398 where: short stacking energy: -197.376 Base-Backbone interact. energy: 0.732 local terms energy: -220.323617 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -49.268 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: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -851.510139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.510139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.110139 (E_RNA) where: Base-Base interactions energy: -468.987 where: short stacking energy: -187.883 Base-Backbone interact. energy: 0.270 local terms energy: -242.393158 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -39.587 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: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -679.053882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.053882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.853882 (E_RNA) where: Base-Base interactions energy: -367.889 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.462 local terms energy: -213.502625 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -40.852 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: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -650.700348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.700348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.500348 (E_RNA) where: Base-Base interactions energy: -358.675 where: short stacking energy: -157.678 Base-Backbone interact. energy: -1.802 local terms energy: -184.023136 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1041.971791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.971791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.971791 (E_RNA) where: Base-Base interactions energy: -601.707 where: short stacking energy: -254.095 Base-Backbone interact. energy: -2.054 local terms energy: -294.210095 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -63.458 flat angles C4'-P-C4' energy: -62.182 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -75.639 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: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1007.367593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.367593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.367593 (E_RNA) where: Base-Base interactions energy: -585.541 where: short stacking energy: -243.615 Base-Backbone interact. energy: -0.410 local terms energy: -277.416845 where: bonds (distance) C4'-P energy: -54.780 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -58.431 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -69.997 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: 111 Temperature: 1.000000 Total energy: -972.654655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.654655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.454655 (E_RNA) where: Base-Base interactions energy: -563.465 where: short stacking energy: -226.691 Base-Backbone interact. energy: -1.747 local terms energy: -265.242929 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -58.237 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -60.661 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: 111 Temperature: 1.050000 Total energy: -946.087552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.087552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.087552 (E_RNA) where: Base-Base interactions energy: -560.828 where: short stacking energy: -230.503 Base-Backbone interact. energy: -0.981 local terms energy: -240.277905 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -62.603 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: 111 Temperature: 1.100000 Total energy: -911.137684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.137684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.137684 (E_RNA) where: Base-Base interactions energy: -505.427 where: short stacking energy: -202.441 Base-Backbone interact. energy: -1.873 local terms energy: -259.838046 where: bonds (distance) C4'-P energy: -53.653 bonds (distance) P-C4' energy: -58.085 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -57.185 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: 111 Temperature: 1.150000 Total energy: -916.778794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.778794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.778794 (E_RNA) where: Base-Base interactions energy: -541.066 where: short stacking energy: -216.775 Base-Backbone interact. energy: 0.426 local terms energy: -232.138618 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -57.534 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -51.731 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: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -866.237570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.237570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.637570 (E_RNA) where: Base-Base interactions energy: -492.592 where: short stacking energy: -212.910 Base-Backbone interact. energy: 0.779 local terms energy: -235.825137 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -55.736 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: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -891.902848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.902848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.502848 (E_RNA) where: Base-Base interactions energy: -510.267 where: short stacking energy: -201.713 Base-Backbone interact. energy: -2.576 local terms energy: -238.659536 where: bonds (distance) C4'-P energy: -55.314 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -55.835 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: 111 Temperature: 1.300000 Total energy: -695.349221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.349221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.149221 (E_RNA) where: Base-Base interactions energy: -381.514 where: short stacking energy: -174.069 Base-Backbone interact. energy: 6.633 local terms energy: -214.268086 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -49.469 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: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -615.445726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.445726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.245726 (E_RNA) where: Base-Base interactions energy: -335.676 where: short stacking energy: -141.940 Base-Backbone interact. energy: 1.798 local terms energy: -175.368077 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1062.517475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.517475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.517475 (E_RNA) where: Base-Base interactions energy: -624.582 where: short stacking energy: -265.305 Base-Backbone interact. energy: -0.924 local terms energy: -293.010950 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -57.844 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -80.764 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: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1026.683573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.683573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.083573 (E_RNA) where: Base-Base interactions energy: -603.682 where: short stacking energy: -258.691 Base-Backbone interact. energy: -1.370 local terms energy: -283.032218 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -76.657 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: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -972.399345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.399345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.799345 (E_RNA) where: Base-Base interactions energy: -549.564 where: short stacking energy: -252.396 Base-Backbone interact. energy: -2.775 local terms energy: -281.460006 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -64.270 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -73.913 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: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -929.783575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.783575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.583575 (E_RNA) where: Base-Base interactions energy: -532.656 where: short stacking energy: -208.975 Base-Backbone interact. energy: -3.350 local terms energy: -251.577415 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -62.882 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: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -909.126753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.126753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.126753 (E_RNA) where: Base-Base interactions energy: -526.293 where: short stacking energy: -215.246 Base-Backbone interact. energy: -2.041 local terms energy: -236.792400 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -60.697 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: 112 Temperature: 1.150000 Total energy: -922.417889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.417889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.217889 (E_RNA) where: Base-Base interactions energy: -536.592 where: short stacking energy: -222.910 Base-Backbone interact. energy: 1.542 local terms energy: -245.168216 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -63.047 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: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -846.963413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.963413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.563413 (E_RNA) where: Base-Base interactions energy: -488.512 where: short stacking energy: -196.331 Base-Backbone interact. energy: 0.464 local terms energy: -218.515254 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -42.621 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: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -856.835248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.835248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.835248 (E_RNA) where: Base-Base interactions energy: -484.562 where: short stacking energy: -201.239 Base-Backbone interact. energy: 0.573 local terms energy: -228.846171 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -59.294 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -55.795 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: 112 Temperature: 1.300000 Total energy: -668.368728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.368728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.568728 (E_RNA) where: Base-Base interactions energy: -367.119 where: short stacking energy: -141.418 Base-Backbone interact. energy: -0.527 local terms energy: -190.922415 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -28.886 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: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -621.505826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.505826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.905826 (E_RNA) where: Base-Base interactions energy: -337.661 where: short stacking energy: -139.550 Base-Backbone interact. energy: 0.849 local terms energy: -182.093833 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -33.554 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: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1057.656594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.656594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.456594 (E_RNA) where: Base-Base interactions energy: -623.570 where: short stacking energy: -275.143 Base-Backbone interact. energy: -1.716 local terms energy: -290.171110 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -65.751 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -81.601 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: 113 Temperature: 0.950000 Total energy: -1018.174735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.174735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.174735 (E_RNA) where: Base-Base interactions energy: -593.455 where: short stacking energy: -249.839 Base-Backbone interact. energy: -0.434 local terms energy: -280.285847 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -58.791 flat angles C4'-P-C4' energy: -61.145 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -70.276 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: 113 Temperature: 1.000000 Total energy: -991.103697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.103697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.903697 (E_RNA) where: Base-Base interactions energy: -564.317 where: short stacking energy: -244.213 Base-Backbone interact. energy: 0.616 local terms energy: -285.202399 where: bonds (distance) C4'-P energy: -52.417 bonds (distance) P-C4' energy: -60.309 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -72.240 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: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -935.854308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.854308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.454308 (E_RNA) where: Base-Base interactions energy: -542.422 where: short stacking energy: -222.677 Base-Backbone interact. energy: 0.620 local terms energy: -253.652616 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -65.549 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: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -918.034106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.034106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.234106 (E_RNA) where: Base-Base interactions energy: -551.343 where: short stacking energy: -235.769 Base-Backbone interact. energy: -1.388 local terms energy: -228.502942 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -64.932 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: 113 Temperature: 1.150000 Total energy: -903.116119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.116119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.916119 (E_RNA) where: Base-Base interactions energy: -524.433 where: short stacking energy: -202.327 Base-Backbone interact. energy: 4.319 local terms energy: -240.801787 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -54.402 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -57.849 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: 113 Temperature: 1.200000 Total energy: -855.175966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.175966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.775966 (E_RNA) where: Base-Base interactions energy: -496.234 where: short stacking energy: -211.454 Base-Backbone interact. energy: 1.855 local terms energy: -220.396983 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -57.854 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: 113 Temperature: 1.250000 Total energy: -825.962145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.962145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.562145 (E_RNA) where: Base-Base interactions energy: -455.274 where: short stacking energy: -194.964 Base-Backbone interact. energy: 0.657 local terms energy: -230.945373 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -57.705 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: 113 Temperature: 1.300000 Total energy: -708.260295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.260295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.860295 (E_RNA) where: Base-Base interactions energy: -401.323 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.862 local terms energy: -192.675257 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -38.647 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: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -598.422871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.422871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.422871 (E_RNA) where: Base-Base interactions energy: -323.875 where: short stacking energy: -137.292 Base-Backbone interact. energy: 0.792 local terms energy: -167.339869 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1055.894672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.894672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.694672 (E_RNA) where: Base-Base interactions energy: -620.059 where: short stacking energy: -268.927 Base-Backbone interact. energy: -0.560 local terms energy: -293.075953 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -59.148 flat angles C4'-P-C4' energy: -61.520 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -79.329 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: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1049.288301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.288301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.088301 (E_RNA) where: Base-Base interactions energy: -618.066 where: short stacking energy: -271.417 Base-Backbone interact. energy: 0.969 local terms energy: -289.991215 where: bonds (distance) C4'-P energy: -53.081 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -48.203 tors. eta vs tors. theta energy: -76.926 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: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -995.426034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.426034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.026034 (E_RNA) where: Base-Base interactions energy: -582.043 where: short stacking energy: -246.962 Base-Backbone interact. energy: -0.563 local terms energy: -272.419691 where: bonds (distance) C4'-P energy: -53.939 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -75.201 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: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -951.154949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.154949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.154949 (E_RNA) where: Base-Base interactions energy: -563.705 where: short stacking energy: -236.886 Base-Backbone interact. energy: 1.560 local terms energy: -245.009362 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -61.808 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: 114 Temperature: 1.100000 Total energy: -905.679017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.679017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.679017 (E_RNA) where: Base-Base interactions energy: -517.303 where: short stacking energy: -213.387 Base-Backbone interact. energy: -2.200 local terms energy: -242.176303 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -44.111 tors. eta vs tors. theta energy: -52.973 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: 114 Temperature: 1.150000 Total energy: -909.187325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.187325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.787325 (E_RNA) where: Base-Base interactions energy: -516.425 where: short stacking energy: -225.111 Base-Backbone interact. energy: -0.009 local terms energy: -252.353127 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -67.824 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: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -874.989178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.989178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.389178 (E_RNA) where: Base-Base interactions energy: -520.206 where: short stacking energy: -211.645 Base-Backbone interact. energy: 2.596 local terms energy: -218.778727 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -55.028 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: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -818.819702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.819702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.419702 (E_RNA) where: Base-Base interactions energy: -486.604 where: short stacking energy: -184.486 Base-Backbone interact. energy: 3.286 local terms energy: -195.101925 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -47.490 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: 114 Temperature: 1.300000 Total energy: -788.353212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.353212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.153212 (E_RNA) where: Base-Base interactions energy: -441.051 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.196 local terms energy: -204.906475 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -44.261 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: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -639.864051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.864051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.864051 (E_RNA) where: Base-Base interactions energy: -356.136 where: short stacking energy: -160.311 Base-Backbone interact. energy: 4.686 local terms energy: -189.413795 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -31.280 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: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1056.578761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.578761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.578761 (E_RNA) where: Base-Base interactions energy: -633.272 where: short stacking energy: -260.574 Base-Backbone interact. energy: 3.235 local terms energy: -282.542112 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -62.569 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -75.149 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: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1021.063401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.063401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.863401 (E_RNA) where: Base-Base interactions energy: -604.231 where: short stacking energy: -240.512 Base-Backbone interact. energy: -1.440 local terms energy: -273.192706 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -65.707 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: 115 Temperature: 1.000000 Total energy: -1017.977877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.977877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.577877 (E_RNA) where: Base-Base interactions energy: -613.797 where: short stacking energy: -259.217 Base-Backbone interact. energy: -0.838 local terms energy: -262.942930 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -76.055 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: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -953.418772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.418772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.218772 (E_RNA) where: Base-Base interactions energy: -563.442 where: short stacking energy: -234.793 Base-Backbone interact. energy: 1.133 local terms energy: -248.910277 where: bonds (distance) C4'-P energy: -54.445 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -61.066 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: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -905.504287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.504287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.304287 (E_RNA) where: Base-Base interactions energy: -535.134 where: short stacking energy: -219.173 Base-Backbone interact. energy: -0.909 local terms energy: -227.260933 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -59.096 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: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -824.309671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.309671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.109671 (E_RNA) where: Base-Base interactions energy: -455.756 where: short stacking energy: -196.026 Base-Backbone interact. energy: -0.615 local terms energy: -225.738381 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -46.353 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: 115 Temperature: 1.200000 Total energy: -889.089632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.089632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.889632 (E_RNA) where: Base-Base interactions energy: -502.133 where: short stacking energy: -203.846 Base-Backbone interact. energy: -0.443 local terms energy: -244.313834 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -56.898 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: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -840.693134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.693134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.293134 (E_RNA) where: Base-Base interactions energy: -466.448 where: short stacking energy: -188.109 Base-Backbone interact. energy: -0.813 local terms energy: -233.032142 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -43.782 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: 115 Temperature: 1.300000 Total energy: -803.864304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.864304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.464304 (E_RNA) where: Base-Base interactions energy: -453.397 where: short stacking energy: -177.050 Base-Backbone interact. energy: -0.557 local terms energy: -209.510959 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -46.748 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: 115 Temperature: 1.350000 Total energy: -639.488908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.488908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.288908 (E_RNA) where: Base-Base interactions energy: -357.608 where: short stacking energy: -139.288 Base-Backbone interact. energy: 1.353 local terms energy: -177.033935 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1068.670335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.670335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.670335 (E_RNA) where: Base-Base interactions energy: -632.474 where: short stacking energy: -262.029 Base-Backbone interact. energy: -0.713 local terms energy: -291.483558 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -64.316 flat angles P-C4'-P energy: -50.353 tors. eta vs tors. theta energy: -73.155 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: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1026.695593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.695593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.295593 (E_RNA) where: Base-Base interactions energy: -603.218 where: short stacking energy: -256.420 Base-Backbone interact. energy: -0.889 local terms energy: -282.188415 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -76.164 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: 116 Temperature: 1.000000 Total energy: -996.690791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.690791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.490791 (E_RNA) where: Base-Base interactions energy: -585.844 where: short stacking energy: -242.596 Base-Backbone interact. energy: -0.172 local terms energy: -268.474200 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -55.877 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -67.839 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: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -942.448760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.448760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.048760 (E_RNA) where: Base-Base interactions energy: -557.000 where: short stacking energy: -223.259 Base-Backbone interact. energy: -1.201 local terms energy: -243.847510 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -61.818 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -54.216 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: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -924.662707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.662707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.062707 (E_RNA) where: Base-Base interactions energy: -538.896 where: short stacking energy: -212.736 Base-Backbone interact. energy: 1.596 local terms energy: -248.762743 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -59.040 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -65.911 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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -829.319934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.319934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.119934 (E_RNA) where: Base-Base interactions energy: -465.924 where: short stacking energy: -202.300 Base-Backbone interact. energy: 4.070 local terms energy: -225.266024 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -51.032 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: 116 Temperature: 1.200000 Total energy: -843.008414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.008414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.808414 (E_RNA) where: Base-Base interactions energy: -474.923 where: short stacking energy: -178.454 Base-Backbone interact. energy: -0.315 local terms energy: -225.570907 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -49.260 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: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -854.645064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.645064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.445064 (E_RNA) where: Base-Base interactions energy: -464.719 where: short stacking energy: -191.919 Base-Backbone interact. energy: 0.850 local terms energy: -248.576248 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -69.412 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: 116 Temperature: 1.300000 Total energy: -798.418442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.418442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.418442 (E_RNA) where: Base-Base interactions energy: -461.142 where: short stacking energy: -193.496 Base-Backbone interact. energy: -0.407 local terms energy: -192.869956 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -52.552 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: 116 Temperature: 1.350000 Total energy: -622.368561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.368561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.368561 (E_RNA) where: Base-Base interactions energy: -332.819 where: short stacking energy: -131.647 Base-Backbone interact. energy: -0.638 local terms energy: -180.911809 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1067.891119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.891119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.691119 (E_RNA) where: Base-Base interactions energy: -643.726 where: short stacking energy: -272.455 Base-Backbone interact. energy: 5.132 local terms energy: -287.097636 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -64.578 flat angles P-C4'-P energy: -42.110 tors. eta vs tors. theta energy: -83.200 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: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1025.506016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.506016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.506016 (E_RNA) where: Base-Base interactions energy: -599.574 where: short stacking energy: -251.078 Base-Backbone interact. energy: -1.299 local terms energy: -280.633012 where: bonds (distance) C4'-P energy: -57.057 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -73.142 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: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1017.013110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.013110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.813110 (E_RNA) where: Base-Base interactions energy: -610.917 where: short stacking energy: -261.792 Base-Backbone interact. energy: 0.705 local terms energy: -264.601713 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -74.230 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: 117 Temperature: 1.050000 Total energy: -945.630189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.630189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.630189 (E_RNA) where: Base-Base interactions energy: -547.758 where: short stacking energy: -220.313 Base-Backbone interact. energy: 1.093 local terms energy: -254.964836 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -60.565 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: 117 Temperature: 1.100000 Total energy: -921.002175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.002175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.802175 (E_RNA) where: Base-Base interactions energy: -536.678 where: short stacking energy: -206.112 Base-Backbone interact. energy: 0.102 local terms energy: -242.225788 where: bonds (distance) C4'-P energy: -54.441 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -51.806 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: 117 Temperature: 1.150000 Total energy: -910.808147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.808147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.208147 (E_RNA) where: Base-Base interactions energy: -519.745 where: short stacking energy: -221.710 Base-Backbone interact. energy: -0.201 local terms energy: -252.261649 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -60.396 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: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -828.042890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.042890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.642890 (E_RNA) where: Base-Base interactions energy: -484.441 where: short stacking energy: -204.580 Base-Backbone interact. energy: 2.469 local terms energy: -205.671552 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -47.421 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: 117 Temperature: 1.250000 Total energy: -836.081314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.081314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.881314 (E_RNA) where: Base-Base interactions energy: -474.793 where: short stacking energy: -181.587 Base-Backbone interact. energy: 0.415 local terms energy: -219.503208 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -52.032 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: 117 Temperature: 1.300000 Total energy: -783.895872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.895872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.495872 (E_RNA) where: Base-Base interactions energy: -438.725 where: short stacking energy: -178.940 Base-Backbone interact. energy: 0.870 local terms energy: -205.641143 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -59.988 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -38.829 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: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -618.381328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.381328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.981328 (E_RNA) where: Base-Base interactions energy: -320.122 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.224 local terms energy: -193.634815 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1047.388111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.388111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.988111 (E_RNA) where: Base-Base interactions energy: -629.903 where: short stacking energy: -265.587 Base-Backbone interact. energy: -2.009 local terms energy: -275.075908 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -59.240 flat angles C4'-P-C4' energy: -59.425 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -71.280 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: 118 Temperature: 0.950000 Total energy: -1034.363879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.363879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.963879 (E_RNA) where: Base-Base interactions energy: -600.321 where: short stacking energy: -244.163 Base-Backbone interact. energy: -0.205 local terms energy: -293.437684 where: bonds (distance) C4'-P energy: -57.798 bonds (distance) P-C4' energy: -64.105 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -76.038 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: 118 Temperature: 1.000000 Total energy: -992.350553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.350553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.350553 (E_RNA) where: Base-Base interactions energy: -587.264 where: short stacking energy: -262.260 Base-Backbone interact. energy: -0.739 local terms energy: -260.347615 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -77.486 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: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -947.158035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.158035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.558035 (E_RNA) where: Base-Base interactions energy: -550.028 where: short stacking energy: -231.661 Base-Backbone interact. energy: -0.909 local terms energy: -257.620984 where: bonds (distance) C4'-P energy: -55.772 bonds (distance) P-C4' energy: -60.588 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -64.198 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: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -939.629180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.629180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.029180 (E_RNA) where: Base-Base interactions energy: -554.599 where: short stacking energy: -221.184 Base-Backbone interact. energy: -1.920 local terms energy: -244.510302 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -57.786 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -65.151 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: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -899.474601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.474601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.274601 (E_RNA) where: Base-Base interactions energy: -508.933 where: short stacking energy: -202.524 Base-Backbone interact. energy: -1.719 local terms energy: -246.622528 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -42.573 tors. eta vs tors. theta energy: -52.897 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: 118 Temperature: 1.200000 Total energy: -866.923853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.923853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.723853 (E_RNA) where: Base-Base interactions energy: -510.796 where: short stacking energy: -197.254 Base-Backbone interact. energy: -0.624 local terms energy: -213.304073 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -49.923 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: 118 Temperature: 1.250000 Total energy: -795.087084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.087084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.687084 (E_RNA) where: Base-Base interactions energy: -444.039 where: short stacking energy: -182.681 Base-Backbone interact. energy: 0.239 local terms energy: -210.887607 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -39.374 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: 118 Temperature: 1.300000 Total energy: -778.162653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.162653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.162653 (E_RNA) where: Base-Base interactions energy: -426.939 where: short stacking energy: -172.039 Base-Backbone interact. energy: 0.716 local terms energy: -207.939762 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -59.548 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -36.403 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: 118 Temperature: 1.350000 Total energy: -649.648300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.648300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.448300 (E_RNA) where: Base-Base interactions energy: -343.680 where: short stacking energy: -151.791 Base-Backbone interact. energy: -0.384 local terms energy: -199.384067 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -32.328 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: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1064.236171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.236171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.036171 (E_RNA) where: Base-Base interactions energy: -629.455 where: short stacking energy: -269.041 Base-Backbone interact. energy: 0.385 local terms energy: -292.965581 where: bonds (distance) C4'-P energy: -56.754 bonds (distance) P-C4' energy: -56.627 flat angles C4'-P-C4' energy: -63.463 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -74.516 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: 119 Temperature: 0.950000 Total energy: -1043.703599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.703599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.503599 (E_RNA) where: Base-Base interactions energy: -602.087 where: short stacking energy: -253.637 Base-Backbone interact. energy: 0.773 local terms energy: -300.189074 where: bonds (distance) C4'-P energy: -61.536 bonds (distance) P-C4' energy: -54.828 flat angles C4'-P-C4' energy: -65.388 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -80.128 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: 119 Temperature: 1.000000 Total energy: -1003.288527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.288527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.688527 (E_RNA) where: Base-Base interactions energy: -585.734 where: short stacking energy: -253.026 Base-Backbone interact. energy: -1.680 local terms energy: -277.274925 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -61.355 flat angles P-C4'-P energy: -44.530 tors. eta vs tors. theta energy: -74.570 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -917.725635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.725635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.725635 (E_RNA) where: Base-Base interactions energy: -529.924 where: short stacking energy: -213.209 Base-Backbone interact. energy: -0.622 local terms energy: -243.179451 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -61.573 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: 119 Temperature: 1.100000 Total energy: -921.621134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.621134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.221134 (E_RNA) where: Base-Base interactions energy: -537.061 where: short stacking energy: -226.029 Base-Backbone interact. energy: -0.707 local terms energy: -243.453301 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -58.770 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: 119 Temperature: 1.150000 Total energy: -907.433561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.433561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.433561 (E_RNA) where: Base-Base interactions energy: -533.848 where: short stacking energy: -216.231 Base-Backbone interact. energy: -0.382 local terms energy: -229.203099 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -59.763 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: 119 Temperature: 1.200000 Total energy: -845.507704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.507704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.507704 (E_RNA) where: Base-Base interactions energy: -473.153 where: short stacking energy: -188.513 Base-Backbone interact. energy: -0.789 local terms energy: -227.564936 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -42.236 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: 119 Temperature: 1.250000 Total energy: -777.460115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.460115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.260115 (E_RNA) where: Base-Base interactions energy: -447.198 where: short stacking energy: -183.224 Base-Backbone interact. energy: -1.054 local terms energy: -187.008086 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -39.598 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: 119 Temperature: 1.300000 Total energy: -772.199700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.199700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.399700 (E_RNA) where: Base-Base interactions energy: -435.401 where: short stacking energy: -175.484 Base-Backbone interact. energy: 0.585 local terms energy: -200.584265 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -39.589 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: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -620.800821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.800821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.600821 (E_RNA) where: Base-Base interactions energy: -337.509 where: short stacking energy: -135.474 Base-Backbone interact. energy: -1.376 local terms energy: -175.716175 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -23.261 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: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1082.602704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.602704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.202704 (E_RNA) where: Base-Base interactions energy: -640.552 where: short stacking energy: -272.208 Base-Backbone interact. energy: -0.614 local terms energy: -301.037236 where: bonds (distance) C4'-P energy: -58.842 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -79.725 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: 120 Temperature: 0.950000 Total energy: -1038.915866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.915866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.515866 (E_RNA) where: Base-Base interactions energy: -607.564 where: short stacking energy: -261.683 Base-Backbone interact. energy: -0.352 local terms energy: -290.599702 where: bonds (distance) C4'-P energy: -59.438 bonds (distance) P-C4' energy: -60.349 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -80.990 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: 120 Temperature: 1.000000 Total energy: -1007.479359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.479359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.479359 (E_RNA) where: Base-Base interactions energy: -576.391 where: short stacking energy: -240.368 Base-Backbone interact. energy: -1.257 local terms energy: -285.831877 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -65.017 flat angles P-C4'-P energy: -45.807 tors. eta vs tors. theta energy: -79.412 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: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -925.549959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.549959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.349959 (E_RNA) where: Base-Base interactions energy: -524.188 where: short stacking energy: -208.468 Base-Backbone interact. energy: -1.480 local terms energy: -257.681961 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -57.275 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: 120 Temperature: 1.100000 Total energy: -919.612053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.612053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.612053 (E_RNA) where: Base-Base interactions energy: -517.944 where: short stacking energy: -232.428 Base-Backbone interact. energy: -1.203 local terms energy: -256.465598 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -60.447 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: 120 Temperature: 1.150000 Total energy: -913.740857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.740857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.140857 (E_RNA) where: Base-Base interactions energy: -529.731 where: short stacking energy: -208.348 Base-Backbone interact. energy: -0.912 local terms energy: -244.497269 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -59.637 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: 120 Temperature: 1.200000 Total energy: -858.910902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.910902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.910902 (E_RNA) where: Base-Base interactions energy: -480.776 where: short stacking energy: -207.741 Base-Backbone interact. energy: -1.219 local terms energy: -241.916075 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -53.469 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: 120 Temperature: 1.250000 Total energy: -778.746827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.746827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.146827 (E_RNA) where: Base-Base interactions energy: -436.872 where: short stacking energy: -168.937 Base-Backbone interact. energy: -0.068 local terms energy: -203.207243 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -32.820 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: 120 Temperature: 1.300000 Total energy: -757.245038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.245038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.045038 (E_RNA) where: Base-Base interactions energy: -418.584 where: short stacking energy: -178.132 Base-Backbone interact. energy: 5.498 local terms energy: -201.958872 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -44.308 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: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -602.222559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.222559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.822559 (E_RNA) where: Base-Base interactions energy: -331.526 where: short stacking energy: -126.850 Base-Backbone interact. energy: -1.726 local terms energy: -164.570248 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1065.389395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.389395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.189395 (E_RNA) where: Base-Base interactions energy: -633.043 where: short stacking energy: -255.200 Base-Backbone interact. energy: 0.883 local terms energy: -291.029246 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -62.446 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -73.351 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: 121 Temperature: 0.950000 Total energy: -1041.504041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.504041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.304041 (E_RNA) where: Base-Base interactions energy: -608.687 where: short stacking energy: -265.806 Base-Backbone interact. energy: 0.100 local terms energy: -290.717049 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -79.555 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: 121 Temperature: 1.000000 Total energy: -998.210875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.210875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.010875 (E_RNA) where: Base-Base interactions energy: -581.973 where: short stacking energy: -247.749 Base-Backbone interact. energy: 0.694 local terms energy: -274.732166 where: bonds (distance) C4'-P energy: -56.452 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -68.044 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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -937.878831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.878831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.878831 (E_RNA) where: Base-Base interactions energy: -528.526 where: short stacking energy: -221.850 Base-Backbone interact. energy: -0.741 local terms energy: -264.611202 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -56.246 flat angles C4'-P-C4' energy: -61.834 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -57.541 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: 121 Temperature: 1.100000 Total energy: -919.244786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.244786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.044786 (E_RNA) where: Base-Base interactions energy: -540.809 where: short stacking energy: -204.997 Base-Backbone interact. energy: -1.753 local terms energy: -234.483105 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -57.396 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -51.779 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: 121 Temperature: 1.150000 Total energy: -918.799608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.799608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.399608 (E_RNA) where: Base-Base interactions energy: -529.567 where: short stacking energy: -217.593 Base-Backbone interact. energy: 1.621 local terms energy: -250.453501 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -57.697 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -63.268 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: 121 Temperature: 1.200000 Total energy: -860.226545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.226545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.026545 (E_RNA) where: Base-Base interactions energy: -490.770 where: short stacking energy: -196.976 Base-Backbone interact. energy: 0.237 local terms energy: -227.493351 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -57.343 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: 121 Temperature: 1.250000 Total energy: -805.789248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.789248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.789248 (E_RNA) where: Base-Base interactions energy: -462.841 where: short stacking energy: -190.371 Base-Backbone interact. energy: 0.407 local terms energy: -199.355579 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -38.725 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: 121 Temperature: 1.300000 Total energy: -771.182401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.182401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.982401 (E_RNA) where: Base-Base interactions energy: -443.753 where: short stacking energy: -173.933 Base-Backbone interact. energy: -1.039 local terms energy: -184.189895 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -42.644 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: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -617.721821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.721821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921821 (E_RNA) where: Base-Base interactions energy: -339.988 where: short stacking energy: -146.562 Base-Backbone interact. energy: 0.382 local terms energy: -177.315261 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1060.000902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.000902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.000902 (E_RNA) where: Base-Base interactions energy: -622.193 where: short stacking energy: -252.629 Base-Backbone interact. energy: -1.875 local terms energy: -291.932508 where: bonds (distance) C4'-P energy: -56.177 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -77.502 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: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1056.459592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.459592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.259592 (E_RNA) where: Base-Base interactions energy: -620.726 where: short stacking energy: -273.604 Base-Backbone interact. energy: -0.033 local terms energy: -293.501133 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -60.588 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -46.343 tors. eta vs tors. theta energy: -79.713 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: 122 Temperature: 1.000000 Total energy: -993.017180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.017180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.817180 (E_RNA) where: Base-Base interactions energy: -577.514 where: short stacking energy: -247.819 Base-Backbone interact. energy: -0.834 local terms energy: -272.469214 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -71.557 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: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -932.318223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.318223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.118223 (E_RNA) where: Base-Base interactions energy: -536.946 where: short stacking energy: -218.696 Base-Backbone interact. energy: -3.014 local terms energy: -250.158100 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -66.089 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: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -947.935331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.935331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.735331 (E_RNA) where: Base-Base interactions energy: -565.816 where: short stacking energy: -238.916 Base-Backbone interact. energy: -0.275 local terms energy: -239.644155 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -67.076 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: 122 Temperature: 1.150000 Total energy: -930.461488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.461488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.461488 (E_RNA) where: Base-Base interactions energy: -533.773 where: short stacking energy: -222.813 Base-Backbone interact. energy: 0.654 local terms energy: -253.342622 where: bonds (distance) C4'-P energy: -54.615 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -54.680 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: -863.912798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.912798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.512798 (E_RNA) where: Base-Base interactions energy: -491.165 where: short stacking energy: -190.464 Base-Backbone interact. energy: -0.945 local terms energy: -231.402563 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -55.248 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: 122 Temperature: 1.250000 Total energy: -867.100993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.100993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.700993 (E_RNA) where: Base-Base interactions energy: -497.568 where: short stacking energy: -203.725 Base-Backbone interact. energy: 2.112 local terms energy: -231.245166 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -53.511 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: 122 Temperature: 1.300000 Total energy: -792.302649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.302649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.702649 (E_RNA) where: Base-Base interactions energy: -444.200 where: short stacking energy: -174.907 Base-Backbone interact. energy: -0.850 local terms energy: -208.652208 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -38.774 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: 122 Temperature: 1.350000 Total energy: -628.412592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.412592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.012592 (E_RNA) where: Base-Base interactions energy: -313.859 where: short stacking energy: -132.297 Base-Backbone interact. energy: -0.316 local terms energy: -209.838421 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1062.526521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.526521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.126521 (E_RNA) where: Base-Base interactions energy: -634.334 where: short stacking energy: -262.676 Base-Backbone interact. energy: 0.277 local terms energy: -288.069869 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -64.790 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -76.930 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: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1040.884689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.884689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.484689 (E_RNA) where: Base-Base interactions energy: -625.348 where: short stacking energy: -273.171 Base-Backbone interact. energy: -1.288 local terms energy: -273.848766 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -75.684 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: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -985.271622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.271622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.271622 (E_RNA) where: Base-Base interactions energy: -576.109 where: short stacking energy: -260.791 Base-Backbone interact. energy: -1.319 local terms energy: -263.843378 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -61.584 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -77.242 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: 123 Temperature: 1.050000 Total energy: -981.731984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.731984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.731984 (E_RNA) where: Base-Base interactions energy: -593.563 where: short stacking energy: -248.382 Base-Backbone interact. energy: 6.846 local terms energy: -251.015705 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -68.304 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: 123 Temperature: 1.100000 Total energy: -904.804879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.804879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.404879 (E_RNA) where: Base-Base interactions energy: -522.295 where: short stacking energy: -209.856 Base-Backbone interact. energy: 3.275 local terms energy: -245.384996 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -55.297 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: 123 Temperature: 1.150000 Total energy: -900.809802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.809802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.809802 (E_RNA) where: Base-Base interactions energy: -536.631 where: short stacking energy: -214.241 Base-Backbone interact. energy: -1.315 local terms energy: -218.864026 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -50.154 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: 123 Temperature: 1.200000 Total energy: -901.436928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.436928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.836928 (E_RNA) where: Base-Base interactions energy: -545.466 where: short stacking energy: -215.630 Base-Backbone interact. energy: -1.087 local terms energy: -216.284295 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -58.590 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: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -835.557029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.557029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.357029 (E_RNA) where: Base-Base interactions energy: -474.233 where: short stacking energy: -196.898 Base-Backbone interact. energy: 1.098 local terms energy: -220.222215 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -48.491 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: 123 Temperature: 1.300000 Total energy: -793.444100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.444100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.244100 (E_RNA) where: Base-Base interactions energy: -439.837 where: short stacking energy: -185.748 Base-Backbone interact. energy: -0.634 local terms energy: -210.773160 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -53.253 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: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -631.272197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.272197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.672197 (E_RNA) where: Base-Base interactions energy: -339.885 where: short stacking energy: -158.320 Base-Backbone interact. energy: 1.798 local terms energy: -190.584924 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -38.905 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: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1068.158646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.158646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.158646 (E_RNA) where: Base-Base interactions energy: -619.942 where: short stacking energy: -260.632 Base-Backbone interact. energy: 1.976 local terms energy: -306.192377 where: bonds (distance) C4'-P energy: -62.421 bonds (distance) P-C4' energy: -58.739 flat angles C4'-P-C4' energy: -61.071 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -82.386 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: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1051.282014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.282014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.082014 (E_RNA) where: Base-Base interactions energy: -631.728 where: short stacking energy: -275.290 Base-Backbone interact. energy: 3.532 local terms energy: -280.886540 where: bonds (distance) C4'-P energy: -51.787 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -60.361 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -81.444 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: 124 Temperature: 1.000000 Total energy: -1010.013513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.013513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.813513 (E_RNA) where: Base-Base interactions energy: -590.518 where: short stacking energy: -250.825 Base-Backbone interact. energy: -0.706 local terms energy: -276.590221 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -61.302 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -74.902 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: 124 Temperature: 1.050000 Total energy: -984.365649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.365649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.765649 (E_RNA) where: Base-Base interactions energy: -591.830 where: short stacking energy: -237.702 Base-Backbone interact. energy: 2.128 local terms energy: -256.063483 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -63.159 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: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -899.877306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.877306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.477306 (E_RNA) where: Base-Base interactions energy: -500.506 where: short stacking energy: -209.064 Base-Backbone interact. energy: -1.448 local terms energy: -257.523543 where: bonds (distance) C4'-P energy: -53.360 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -56.764 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -60.465 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: 124 Temperature: 1.150000 Total energy: -923.931719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.931719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.531719 (E_RNA) where: Base-Base interactions energy: -543.188 where: short stacking energy: -213.030 Base-Backbone interact. energy: 0.277 local terms energy: -240.621081 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -69.271 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: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -865.723096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.723096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.523096 (E_RNA) where: Base-Base interactions energy: -498.146 where: short stacking energy: -213.669 Base-Backbone interact. energy: 0.653 local terms energy: -226.030448 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -57.986 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: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -810.799136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.799136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.399136 (E_RNA) where: Base-Base interactions energy: -466.248 where: short stacking energy: -191.968 Base-Backbone interact. energy: 0.729 local terms energy: -204.880743 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -48.504 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: 124 Temperature: 1.300000 Total energy: -798.135399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.135399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.135399 (E_RNA) where: Base-Base interactions energy: -462.760 where: short stacking energy: -181.188 Base-Backbone interact. energy: 2.362 local terms energy: -202.737302 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -45.810 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: 124 Temperature: 1.350000 Total energy: -619.821976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.821976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.621976 (E_RNA) where: Base-Base interactions energy: -328.836 where: short stacking energy: -117.844 Base-Backbone interact. energy: -0.820 local terms energy: -183.965974 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1055.097558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.097558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.897558 (E_RNA) where: Base-Base interactions energy: -615.647 where: short stacking energy: -259.575 Base-Backbone interact. energy: -0.179 local terms energy: -297.071902 where: bonds (distance) C4'-P energy: -62.393 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -64.844 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -71.201 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: 125 Temperature: 0.950000 Total energy: -1024.421114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.421114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.021114 (E_RNA) where: Base-Base interactions energy: -609.088 where: short stacking energy: -254.727 Base-Backbone interact. energy: -0.847 local terms energy: -274.085937 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -73.841 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: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1027.067839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.067839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.467839 (E_RNA) where: Base-Base interactions energy: -613.502 where: short stacking energy: -280.871 Base-Backbone interact. energy: 0.135 local terms energy: -275.101059 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -62.776 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -80.399 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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1000.446589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.446589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.446589 (E_RNA) where: Base-Base interactions energy: -595.805 where: short stacking energy: -261.129 Base-Backbone interact. energy: -1.398 local terms energy: -259.243933 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -71.618 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: 125 Temperature: 1.100000 Total energy: -911.229706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.229706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.829706 (E_RNA) where: Base-Base interactions energy: -526.042 where: short stacking energy: -214.529 Base-Backbone interact. energy: -2.122 local terms energy: -242.665949 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -64.272 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: 125 Temperature: 1.150000 Total energy: -922.909062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.909062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.509062 (E_RNA) where: Base-Base interactions energy: -533.346 where: short stacking energy: -222.469 Base-Backbone interact. energy: -1.843 local terms energy: -247.320370 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -61.303 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: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -850.662800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.662800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.262800 (E_RNA) where: Base-Base interactions energy: -481.050 where: short stacking energy: -196.462 Base-Backbone interact. energy: 3.450 local terms energy: -232.662365 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -53.947 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: 125 Temperature: 1.250000 Total energy: -848.690514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.690514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.890514 (E_RNA) where: Base-Base interactions energy: -516.024 where: short stacking energy: -212.912 Base-Backbone interact. energy: 5.029 local terms energy: -200.895472 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -54.663 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: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -821.251475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.251475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.651475 (E_RNA) where: Base-Base interactions energy: -457.233 where: short stacking energy: -192.652 Base-Backbone interact. energy: -1.579 local terms energy: -223.839535 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -54.460 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: 125 Temperature: 1.350000 Total energy: -632.841459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.841459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.241459 (E_RNA) where: Base-Base interactions energy: -331.333 where: short stacking energy: -142.265 Base-Backbone interact. energy: -0.230 local terms energy: -198.678681 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -27.538 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: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1067.227670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.227670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.027670 (E_RNA) where: Base-Base interactions energy: -628.099 where: short stacking energy: -272.606 Base-Backbone interact. energy: -0.369 local terms energy: -296.559726 where: bonds (distance) C4'-P energy: -53.360 bonds (distance) P-C4' energy: -63.609 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -81.266 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: 126 Temperature: 0.950000 Total energy: -1026.930255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.930255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.930255 (E_RNA) where: Base-Base interactions energy: -595.830 where: short stacking energy: -271.010 Base-Backbone interact. energy: -0.574 local terms energy: -286.525761 where: bonds (distance) C4'-P energy: -53.654 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -59.050 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -80.644 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: 126 Temperature: 1.000000 Total energy: -1019.208186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.208186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.808186 (E_RNA) where: Base-Base interactions energy: -587.685 where: short stacking energy: -255.840 Base-Backbone interact. energy: -0.610 local terms energy: -290.513310 where: bonds (distance) C4'-P energy: -57.859 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -77.984 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: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -988.693408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.693408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.693408 (E_RNA) where: Base-Base interactions energy: -581.241 where: short stacking energy: -247.552 Base-Backbone interact. energy: 0.860 local terms energy: -264.312727 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -61.347 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -63.941 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: 126 Temperature: 1.100000 Total energy: -918.140944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.140944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.140944 (E_RNA) where: Base-Base interactions energy: -532.806 where: short stacking energy: -221.474 Base-Backbone interact. energy: -2.414 local terms energy: -238.920801 where: bonds (distance) C4'-P energy: -51.879 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -63.810 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: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -957.849033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.849033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.449033 (E_RNA) where: Base-Base interactions energy: -573.380 where: short stacking energy: -242.629 Base-Backbone interact. energy: -0.865 local terms energy: -243.203267 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -69.788 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: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -871.751786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.751786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.551786 (E_RNA) where: Base-Base interactions energy: -509.421 where: short stacking energy: -212.053 Base-Backbone interact. energy: 4.473 local terms energy: -224.603196 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -57.750 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: 126 Temperature: 1.250000 Total energy: -816.960793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.960793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.160793 (E_RNA) where: Base-Base interactions energy: -465.396 where: short stacking energy: -195.692 Base-Backbone interact. energy: 0.291 local terms energy: -215.055960 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -56.164 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: 126 Temperature: 1.300000 Total energy: -787.871083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.871083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.871083 (E_RNA) where: Base-Base interactions energy: -456.081 where: short stacking energy: -192.972 Base-Backbone interact. energy: 2.115 local terms energy: -198.905418 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -44.044 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: 126 Temperature: 1.350000 Total energy: -649.051445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.051445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.051445 (E_RNA) where: Base-Base interactions energy: -344.235 where: short stacking energy: -144.228 Base-Backbone interact. energy: -0.925 local terms energy: -204.891795 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -40.655 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: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1078.279187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.279187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.279187 (E_RNA) where: Base-Base interactions energy: -632.589 where: short stacking energy: -266.620 Base-Backbone interact. energy: 1.839 local terms energy: -303.528874 where: bonds (distance) C4'-P energy: -60.566 bonds (distance) P-C4' energy: -56.534 flat angles C4'-P-C4' energy: -65.696 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -76.215 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: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1042.580250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.580250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.580250 (E_RNA) where: Base-Base interactions energy: -623.969 where: short stacking energy: -267.074 Base-Backbone interact. energy: 0.156 local terms energy: -274.767595 where: bonds (distance) C4'-P energy: -54.002 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -77.676 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: 127 Temperature: 1.000000 Total energy: -1004.572527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.572527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.372527 (E_RNA) where: Base-Base interactions energy: -580.505 where: short stacking energy: -251.286 Base-Backbone interact. energy: -0.396 local terms energy: -281.470652 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -62.626 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -72.126 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: 127 Temperature: 1.050000 Total energy: -978.563780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.563780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.163780 (E_RNA) where: Base-Base interactions energy: -595.307 where: short stacking energy: -237.845 Base-Backbone interact. energy: -0.656 local terms energy: -242.200488 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -58.959 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: 127 Temperature: 1.100000 Total energy: -919.266439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.266439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.866439 (E_RNA) where: Base-Base interactions energy: -529.037 where: short stacking energy: -218.346 Base-Backbone interact. energy: -0.071 local terms energy: -249.759080 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -55.952 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: 127 Temperature: 1.150000 Total energy: -928.402179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.402179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.002179 (E_RNA) where: Base-Base interactions energy: -534.761 where: short stacking energy: -207.361 Base-Backbone interact. energy: 2.713 local terms energy: -255.953667 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -60.187 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: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -891.124063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.124063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.124063 (E_RNA) where: Base-Base interactions energy: -516.438 where: short stacking energy: -225.555 Base-Backbone interact. energy: 0.695 local terms energy: -231.380888 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -63.991 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: 127 Temperature: 1.250000 Total energy: -799.708977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.708977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.108977 (E_RNA) where: Base-Base interactions energy: -439.858 where: short stacking energy: -180.250 Base-Backbone interact. energy: -0.481 local terms energy: -220.769162 where: bonds (distance) C4'-P energy: -54.885 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.646 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: 127 Temperature: 1.300000 Total energy: -785.385465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.385465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.585465 (E_RNA) where: Base-Base interactions energy: -441.269 where: short stacking energy: -177.052 Base-Backbone interact. energy: 1.376 local terms energy: -208.692997 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -43.419 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: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -634.188714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.188714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.188714 (E_RNA) where: Base-Base interactions energy: -343.540 where: short stacking energy: -143.564 Base-Backbone interact. energy: -0.556 local terms energy: -182.092764 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1087.076260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.076260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.876260 (E_RNA) where: Base-Base interactions energy: -643.007 where: short stacking energy: -284.593 Base-Backbone interact. energy: -1.667 local terms energy: -300.202300 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -61.139 flat angles C4'-P-C4' energy: -59.785 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -83.998 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: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1040.041762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.041762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.241762 (E_RNA) where: Base-Base interactions energy: -613.634 where: short stacking energy: -271.421 Base-Backbone interact. energy: -1.115 local terms energy: -288.492259 where: bonds (distance) C4'-P energy: -56.937 bonds (distance) P-C4' energy: -59.994 flat angles C4'-P-C4' energy: -60.974 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -77.885 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: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1038.722106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.722106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.722106 (E_RNA) where: Base-Base interactions energy: -597.698 where: short stacking energy: -265.371 Base-Backbone interact. energy: -0.971 local terms energy: -296.052483 where: bonds (distance) C4'-P energy: -58.418 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -81.430 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: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -957.716774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.716774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.916774 (E_RNA) where: Base-Base interactions energy: -569.840 where: short stacking energy: -219.462 Base-Backbone interact. energy: -0.898 local terms energy: -250.178783 where: bonds (distance) C4'-P energy: -53.836 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -61.197 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -53.865 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: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -918.754354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.754354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.754354 (E_RNA) where: Base-Base interactions energy: -532.294 where: short stacking energy: -243.090 Base-Backbone interact. energy: -1.152 local terms energy: -241.308185 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -62.834 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -60.025 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: 128 Temperature: 1.150000 Total energy: -864.913182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.913182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.913182 (E_RNA) where: Base-Base interactions energy: -499.609 where: short stacking energy: -191.952 Base-Backbone interact. energy: 1.744 local terms energy: -223.048606 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -52.305 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: 128 Temperature: 1.200000 Total energy: -896.521792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.521792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.321792 (E_RNA) where: Base-Base interactions energy: -510.092 where: short stacking energy: -217.518 Base-Backbone interact. energy: -0.640 local terms energy: -243.589916 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -63.007 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: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -819.125245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.125245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.925245 (E_RNA) where: Base-Base interactions energy: -453.913 where: short stacking energy: -177.691 Base-Backbone interact. energy: -1.447 local terms energy: -221.565534 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -57.580 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: 128 Temperature: 1.300000 Total energy: -776.019792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.019792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.019792 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -173.637 Base-Backbone interact. energy: -1.010 local terms energy: -207.492482 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -33.945 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: 128 Temperature: 1.350000 Total energy: -633.524378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.524378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.324378 (E_RNA) where: Base-Base interactions energy: -331.484 where: short stacking energy: -148.863 Base-Backbone interact. energy: -0.915 local terms energy: -194.925324 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1064.196092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.196092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.196092 (E_RNA) where: Base-Base interactions energy: -631.960 where: short stacking energy: -277.557 Base-Backbone interact. energy: 1.356 local terms energy: -289.591763 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -67.399 flat angles P-C4'-P energy: -40.927 tors. eta vs tors. theta energy: -85.340 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: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1045.159561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.159561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.959561 (E_RNA) where: Base-Base interactions energy: -624.045 where: short stacking energy: -272.072 Base-Backbone interact. energy: -0.531 local terms energy: -278.384404 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -58.443 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -80.543 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: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1022.266643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.266643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.066643 (E_RNA) where: Base-Base interactions energy: -613.638 where: short stacking energy: -265.734 Base-Backbone interact. energy: 1.265 local terms energy: -267.694394 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -79.303 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: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -945.774608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.774608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.574608 (E_RNA) where: Base-Base interactions energy: -533.210 where: short stacking energy: -214.910 Base-Backbone interact. energy: -0.598 local terms energy: -269.766767 where: bonds (distance) C4'-P energy: -60.396 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -54.806 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: 129 Temperature: 1.100000 Total energy: -924.774476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.774476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.974476 (E_RNA) where: Base-Base interactions energy: -542.180 where: short stacking energy: -224.508 Base-Backbone interact. energy: -0.280 local terms energy: -245.514924 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -61.744 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: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -884.162680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.162680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.962680 (E_RNA) where: Base-Base interactions energy: -498.687 where: short stacking energy: -215.318 Base-Backbone interact. energy: -1.177 local terms energy: -242.099286 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -61.120 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: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -830.277648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.277648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.077648 (E_RNA) where: Base-Base interactions energy: -457.773 where: short stacking energy: -183.547 Base-Backbone interact. energy: -0.825 local terms energy: -229.480007 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -51.986 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: 129 Temperature: 1.250000 Total energy: -817.657786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.657786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.457786 (E_RNA) where: Base-Base interactions energy: -468.596 where: short stacking energy: -201.051 Base-Backbone interact. energy: 0.618 local terms energy: -207.479246 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -49.934 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: 129 Temperature: 1.300000 Total energy: -840.989986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.989986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.389986 (E_RNA) where: Base-Base interactions energy: -465.394 where: short stacking energy: -179.715 Base-Backbone interact. energy: -2.075 local terms energy: -234.921761 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -56.556 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -57.457 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: 129 Temperature: 1.350000 Total energy: -651.825685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.825685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.225685 (E_RNA) where: Base-Base interactions energy: -360.627 where: short stacking energy: -147.657 Base-Backbone interact. energy: -1.832 local terms energy: -186.766483 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -26.834 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: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1062.008354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.008354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.008354 (E_RNA) where: Base-Base interactions energy: -617.853 where: short stacking energy: -254.624 Base-Backbone interact. energy: -2.595 local terms energy: -297.560468 where: bonds (distance) C4'-P energy: -53.335 bonds (distance) P-C4' energy: -61.509 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -79.399 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: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1048.643665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.643665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.443665 (E_RNA) where: Base-Base interactions energy: -623.288 where: short stacking energy: -259.827 Base-Backbone interact. energy: -0.931 local terms energy: -282.224027 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -60.771 flat angles C4'-P-C4' energy: -61.149 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -80.274 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: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1019.383465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.383465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.783465 (E_RNA) where: Base-Base interactions energy: -590.466 where: short stacking energy: -250.261 Base-Backbone interact. energy: -0.693 local terms energy: -289.624534 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -57.922 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -84.217 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: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -952.288792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.288792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.088792 (E_RNA) where: Base-Base interactions energy: -550.537 where: short stacking energy: -236.644 Base-Backbone interact. energy: -0.152 local terms energy: -259.399402 where: bonds (distance) C4'-P energy: -52.048 bonds (distance) P-C4' energy: -55.904 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -58.470 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: 130 Temperature: 1.100000 Total energy: -916.286250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.286250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.486250 (E_RNA) where: Base-Base interactions energy: -550.229 where: short stacking energy: -212.112 Base-Backbone interact. energy: 0.888 local terms energy: -230.145623 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -48.694 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: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -906.701521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.701521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.301521 (E_RNA) where: Base-Base interactions energy: -524.939 where: short stacking energy: -226.544 Base-Backbone interact. energy: -0.778 local terms energy: -240.584977 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -69.140 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: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -816.080053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.080053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.880053 (E_RNA) where: Base-Base interactions energy: -458.161 where: short stacking energy: -192.166 Base-Backbone interact. energy: 1.356 local terms energy: -217.075001 where: bonds (distance) C4'-P energy: -55.469 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -40.750 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: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -786.944399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.944399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.344399 (E_RNA) where: Base-Base interactions energy: -444.235 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.434 local terms energy: -212.676348 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -51.073 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: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -818.013900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.013900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.413900 (E_RNA) where: Base-Base interactions energy: -466.160 where: short stacking energy: -194.785 Base-Backbone interact. energy: -0.550 local terms energy: -212.703150 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -48.904 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: 130 Temperature: 1.350000 Total energy: -608.382545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.382545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.382545 (E_RNA) where: Base-Base interactions energy: -333.977 where: short stacking energy: -144.419 Base-Backbone interact. energy: -0.432 local terms energy: -165.972932 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1080.492363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.492363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.292363 (E_RNA) where: Base-Base interactions energy: -650.664 where: short stacking energy: -246.269 Base-Backbone interact. energy: -0.722 local terms energy: -286.906742 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -58.720 flat angles C4'-P-C4' energy: -64.239 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -71.510 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: 131 Temperature: 0.950000 Total energy: -1041.652370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.652370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.452370 (E_RNA) where: Base-Base interactions energy: -626.863 where: short stacking energy: -261.225 Base-Backbone interact. energy: -1.168 local terms energy: -271.421324 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -59.635 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -79.009 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: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1017.699029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.699029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.699029 (E_RNA) where: Base-Base interactions energy: -591.778 where: short stacking energy: -256.582 Base-Backbone interact. energy: -0.905 local terms energy: -281.016361 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -61.149 flat angles P-C4'-P energy: -43.252 tors. eta vs tors. theta energy: -72.442 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: 131 Temperature: 1.050000 Total energy: -940.054296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.054296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.854296 (E_RNA) where: Base-Base interactions energy: -536.518 where: short stacking energy: -225.836 Base-Backbone interact. energy: -0.120 local terms energy: -261.215939 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -60.487 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -64.782 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: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -918.589866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.589866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.189866 (E_RNA) where: Base-Base interactions energy: -544.684 where: short stacking energy: -220.203 Base-Backbone interact. energy: -0.549 local terms energy: -232.956859 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -60.070 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: 131 Temperature: 1.150000 Total energy: -902.521030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.521030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.921030 (E_RNA) where: Base-Base interactions energy: -511.328 where: short stacking energy: -218.681 Base-Backbone interact. energy: 0.860 local terms energy: -253.453108 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -68.182 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: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -825.193643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.193643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.193643 (E_RNA) where: Base-Base interactions energy: -446.432 where: short stacking energy: -176.196 Base-Backbone interact. energy: -0.365 local terms energy: -234.396564 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -45.354 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: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -809.667014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.667014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.067014 (E_RNA) where: Base-Base interactions energy: -467.423 where: short stacking energy: -176.460 Base-Backbone interact. energy: 5.131 local terms energy: -208.775328 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -39.457 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: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -731.165945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.165945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.165945 (E_RNA) where: Base-Base interactions energy: -407.960 where: short stacking energy: -147.088 Base-Backbone interact. energy: -2.679 local terms energy: -194.526979 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -41.092 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: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -635.368908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.368908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.368908 (E_RNA) where: Base-Base interactions energy: -344.208 where: short stacking energy: -136.403 Base-Backbone interact. energy: 1.148 local terms energy: -184.308892 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1064.873784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.873784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.873784 (E_RNA) where: Base-Base interactions energy: -626.793 where: short stacking energy: -270.411 Base-Backbone interact. energy: -0.929 local terms energy: -293.151941 where: bonds (distance) C4'-P energy: -56.910 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -62.147 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -78.699 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: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1045.712431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.712431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.512431 (E_RNA) where: Base-Base interactions energy: -633.964 where: short stacking energy: -254.168 Base-Backbone interact. energy: 1.055 local terms energy: -270.603188 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -75.945 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1003.950433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.950433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.950433 (E_RNA) where: Base-Base interactions energy: -585.518 where: short stacking energy: -243.553 Base-Backbone interact. energy: -1.028 local terms energy: -273.404583 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -62.332 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -68.388 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: 132 Temperature: 1.050000 Total energy: -930.350619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.350619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.950619 (E_RNA) where: Base-Base interactions energy: -550.199 where: short stacking energy: -208.302 Base-Backbone interact. energy: -0.951 local terms energy: -238.800665 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -56.357 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: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -911.748070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.748070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.548070 (E_RNA) where: Base-Base interactions energy: -514.282 where: short stacking energy: -225.858 Base-Backbone interact. energy: -1.236 local terms energy: -254.029548 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -56.576 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: 132 Temperature: 1.150000 Total energy: -888.897577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.897577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.297577 (E_RNA) where: Base-Base interactions energy: -504.677 where: short stacking energy: -208.779 Base-Backbone interact. energy: 0.157 local terms energy: -245.777697 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -56.385 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: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -857.557671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.557671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.557671 (E_RNA) where: Base-Base interactions energy: -482.555 where: short stacking energy: -194.696 Base-Backbone interact. energy: -0.910 local terms energy: -230.092616 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -55.560 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: 132 Temperature: 1.250000 Total energy: -829.446550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.446550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.446550 (E_RNA) where: Base-Base interactions energy: -480.699 where: short stacking energy: -210.959 Base-Backbone interact. energy: -0.592 local terms energy: -213.155255 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -52.653 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: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -718.027638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.027638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.827638 (E_RNA) where: Base-Base interactions energy: -394.427 where: short stacking energy: -171.398 Base-Backbone interact. energy: -1.048 local terms energy: -198.352919 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -41.728 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: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -631.084397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.084397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.884397 (E_RNA) where: Base-Base interactions energy: -324.371 where: short stacking energy: -138.275 Base-Backbone interact. energy: -1.637 local terms energy: -198.876049 where: bonds (distance) C4'-P energy: -53.624 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1046.596684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.596684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.396684 (E_RNA) where: Base-Base interactions energy: -621.510 where: short stacking energy: -258.668 Base-Backbone interact. energy: -2.288 local terms energy: -280.598419 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -76.472 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: 133 Temperature: 0.950000 Total energy: -1035.923896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.923896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.923896 (E_RNA) where: Base-Base interactions energy: -617.522 where: short stacking energy: -254.710 Base-Backbone interact. energy: -1.031 local terms energy: -273.371682 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -39.510 tors. eta vs tors. theta energy: -76.473 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: 133 Temperature: 1.000000 Total energy: -1014.505665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.505665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.905665 (E_RNA) where: Base-Base interactions energy: -596.622 where: short stacking energy: -250.083 Base-Backbone interact. energy: 1.589 local terms energy: -280.871953 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -61.016 flat angles P-C4'-P energy: -47.349 tors. eta vs tors. theta energy: -71.472 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: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -955.470710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.470710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.470710 (E_RNA) where: Base-Base interactions energy: -571.108 where: short stacking energy: -229.067 Base-Backbone interact. energy: -2.013 local terms energy: -247.349828 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -66.973 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: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -921.499859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.499859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.699859 (E_RNA) where: Base-Base interactions energy: -527.775 where: short stacking energy: -229.123 Base-Backbone interact. energy: -0.448 local terms energy: -256.476614 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -62.522 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: 133 Temperature: 1.150000 Total energy: -913.138984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.138984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.738984 (E_RNA) where: Base-Base interactions energy: -539.796 where: short stacking energy: -227.298 Base-Backbone interact. energy: -0.345 local terms energy: -232.598415 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -61.162 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: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -871.218393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.218393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.618393 (E_RNA) where: Base-Base interactions energy: -505.397 where: short stacking energy: -216.216 Base-Backbone interact. energy: -1.091 local terms energy: -226.129800 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -59.556 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: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -834.171146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.171146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.171146 (E_RNA) where: Base-Base interactions energy: -468.134 where: short stacking energy: -192.528 Base-Backbone interact. energy: 2.441 local terms energy: -224.478316 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -61.189 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -45.517 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: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -697.948280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.948280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.148280 (E_RNA) where: Base-Base interactions energy: -371.300 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.070 local terms energy: -198.779231 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -31.292 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: 133 Temperature: 1.350000 Total energy: -594.495794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.495794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.495794 (E_RNA) where: Base-Base interactions energy: -328.021 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.522 local terms energy: -166.952445 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -38.786 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: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1063.997562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.997562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.597562 (E_RNA) where: Base-Base interactions energy: -633.255 where: short stacking energy: -274.524 Base-Backbone interact. energy: 1.502 local terms energy: -291.845019 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -42.804 tors. eta vs tors. theta energy: -84.131 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: 134 Temperature: 0.950000 Total energy: -1026.881250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.881250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.681250 (E_RNA) where: Base-Base interactions energy: -606.853 where: short stacking energy: -263.828 Base-Backbone interact. energy: -0.532 local terms energy: -277.296948 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -70.877 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: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1021.117341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.117341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.117341 (E_RNA) where: Base-Base interactions energy: -600.693 where: short stacking energy: -259.056 Base-Backbone interact. energy: -0.310 local terms energy: -276.114690 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -60.796 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -70.177 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: 134 Temperature: 1.050000 Total energy: -963.958484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.958484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.758484 (E_RNA) where: Base-Base interactions energy: -564.783 where: short stacking energy: -241.726 Base-Backbone interact. energy: -1.384 local terms energy: -255.592085 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -56.725 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: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -929.647347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.647347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.247347 (E_RNA) where: Base-Base interactions energy: -543.490 where: short stacking energy: -222.044 Base-Backbone interact. energy: 5.395 local terms energy: -251.152580 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -64.868 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: 134 Temperature: 1.150000 Total energy: -892.644624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.644624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.444624 (E_RNA) where: Base-Base interactions energy: -508.607 where: short stacking energy: -198.620 Base-Backbone interact. energy: -0.870 local terms energy: -240.968454 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -49.763 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: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -891.244417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.244417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.044417 (E_RNA) where: Base-Base interactions energy: -519.690 where: short stacking energy: -223.458 Base-Backbone interact. energy: -1.626 local terms energy: -227.729026 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -61.584 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: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -817.871206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.871206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.871206 (E_RNA) where: Base-Base interactions energy: -451.709 where: short stacking energy: -190.071 Base-Backbone interact. energy: -0.373 local terms energy: -221.790043 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -39.739 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: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -703.785665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.785665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.385665 (E_RNA) where: Base-Base interactions energy: -390.030 where: short stacking energy: -166.743 Base-Backbone interact. energy: 0.548 local terms energy: -191.903511 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -35.235 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: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -579.317812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.317812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.517812 (E_RNA) where: Base-Base interactions energy: -306.151 where: short stacking energy: -130.242 Base-Backbone interact. energy: -2.125 local terms energy: -170.241264 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1071.399381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.399381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.399381 (E_RNA) where: Base-Base interactions energy: -635.722 where: short stacking energy: -265.082 Base-Backbone interact. energy: -1.188 local terms energy: -290.489528 where: bonds (distance) C4'-P energy: -59.963 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -74.653 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: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1025.274363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.274363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.274363 (E_RNA) where: Base-Base interactions energy: -602.393 where: short stacking energy: -268.782 Base-Backbone interact. energy: 0.085 local terms energy: -278.967049 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -60.106 flat angles P-C4'-P energy: -48.109 tors. eta vs tors. theta energy: -76.750 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: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1023.023149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.023149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.023149 (E_RNA) where: Base-Base interactions energy: -607.842 where: short stacking energy: -262.327 Base-Backbone interact. energy: -1.181 local terms energy: -269.999886 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -54.764 flat angles C4'-P-C4' energy: -65.059 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -76.038 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: 135 Temperature: 1.050000 Total energy: -966.331748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.331748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.131748 (E_RNA) where: Base-Base interactions energy: -567.328 where: short stacking energy: -239.330 Base-Backbone interact. energy: 0.783 local terms energy: -257.586783 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -65.688 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: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -911.219201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.219201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.819201 (E_RNA) where: Base-Base interactions energy: -533.804 where: short stacking energy: -239.078 Base-Backbone interact. energy: 0.732 local terms energy: -237.747372 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -69.247 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: 135 Temperature: 1.150000 Total energy: -901.149151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.149151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.949151 (E_RNA) where: Base-Base interactions energy: -526.655 where: short stacking energy: -223.948 Base-Backbone interact. energy: 7.899 local terms energy: -240.192858 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -59.005 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -58.415 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: 135 Temperature: 1.200000 Total energy: -852.482804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.482804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.282804 (E_RNA) where: Base-Base interactions energy: -482.052 where: short stacking energy: -206.212 Base-Backbone interact. energy: -0.542 local terms energy: -227.688517 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -59.011 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: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -812.934768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.934768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.534768 (E_RNA) where: Base-Base interactions energy: -447.636 where: short stacking energy: -190.014 Base-Backbone interact. energy: -0.249 local terms energy: -224.650415 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -49.637 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: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -689.381085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.381085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.581085 (E_RNA) where: Base-Base interactions energy: -384.664 where: short stacking energy: -148.538 Base-Backbone interact. energy: 0.457 local terms energy: -177.374237 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -20.310 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: 135 Temperature: 1.350000 Total energy: -632.050415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.050415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.850415 (E_RNA) where: Base-Base interactions energy: -322.279 where: short stacking energy: -144.421 Base-Backbone interact. energy: -0.255 local terms energy: -203.315842 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -41.713 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: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1062.578604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.578604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.378604 (E_RNA) where: Base-Base interactions energy: -638.086 where: short stacking energy: -280.473 Base-Backbone interact. energy: -0.797 local terms energy: -281.495485 where: bonds (distance) C4'-P energy: -58.931 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -78.470 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: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1016.718093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.718093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.718093 (E_RNA) where: Base-Base interactions energy: -586.719 where: short stacking energy: -260.201 Base-Backbone interact. energy: 1.076 local terms energy: -287.074518 where: bonds (distance) C4'-P energy: -56.187 bonds (distance) P-C4' energy: -63.173 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -73.934 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: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1017.713110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.713110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.113110 (E_RNA) where: Base-Base interactions energy: -603.727 where: short stacking energy: -256.572 Base-Backbone interact. energy: 0.601 local terms energy: -275.987492 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -61.619 flat angles P-C4'-P energy: -42.198 tors. eta vs tors. theta energy: -68.576 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: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -959.587359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.587359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.587359 (E_RNA) where: Base-Base interactions energy: -549.479 where: short stacking energy: -238.905 Base-Backbone interact. energy: 0.358 local terms energy: -266.465918 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -60.892 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -68.661 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: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -905.791190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.791190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.791190 (E_RNA) where: Base-Base interactions energy: -510.281 where: short stacking energy: -206.470 Base-Backbone interact. energy: -3.994 local terms energy: -247.515994 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -51.850 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: 136 Temperature: 1.150000 Total energy: -890.068116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.068116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.868116 (E_RNA) where: Base-Base interactions energy: -508.583 where: short stacking energy: -199.711 Base-Backbone interact. energy: -0.130 local terms energy: -239.155041 where: bonds (distance) C4'-P energy: -59.592 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -48.043 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: -847.052501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.052501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.052501 (E_RNA) where: Base-Base interactions energy: -479.548 where: short stacking energy: -188.606 Base-Backbone interact. energy: 0.515 local terms energy: -224.019165 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -51.174 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: 136 Temperature: 1.250000 Total energy: -882.363132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.363132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.363132 (E_RNA) where: Base-Base interactions energy: -499.525 where: short stacking energy: -216.224 Base-Backbone interact. energy: 1.519 local terms energy: -240.356715 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -68.762 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: 136 Temperature: 1.300000 Total energy: -654.528394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.528394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.128394 (E_RNA) where: Base-Base interactions energy: -362.108 where: short stacking energy: -166.602 Base-Backbone interact. energy: 1.246 local terms energy: -189.267020 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -646.930722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.930722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.530722 (E_RNA) where: Base-Base interactions energy: -359.318 where: short stacking energy: -141.013 Base-Backbone interact. energy: -1.323 local terms energy: -163.889502 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -23.409 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: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1066.913919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.913919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.713919 (E_RNA) where: Base-Base interactions energy: -644.241 where: short stacking energy: -277.782 Base-Backbone interact. energy: 0.124 local terms energy: -280.597032 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -56.831 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -83.569 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: 137 Temperature: 0.950000 Total energy: -1039.668221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.668221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.668221 (E_RNA) where: Base-Base interactions energy: -608.742 where: short stacking energy: -261.742 Base-Backbone interact. energy: -0.844 local terms energy: -286.082205 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -57.682 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -75.823 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: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1016.831464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.831464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.831464 (E_RNA) where: Base-Base interactions energy: -611.469 where: short stacking energy: -259.612 Base-Backbone interact. energy: -0.728 local terms energy: -260.634950 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -79.707 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: 137 Temperature: 1.050000 Total energy: -988.463174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.463174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.263174 (E_RNA) where: Base-Base interactions energy: -579.558 where: short stacking energy: -253.549 Base-Backbone interact. energy: 0.804 local terms energy: -267.508647 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -76.127 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: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -895.809569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.809569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.809569 (E_RNA) where: Base-Base interactions energy: -499.810 where: short stacking energy: -211.859 Base-Backbone interact. energy: -1.170 local terms energy: -250.830220 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -50.305 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: 137 Temperature: 1.150000 Total energy: -880.631061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.631061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.031061 (E_RNA) where: Base-Base interactions energy: -505.066 where: short stacking energy: -213.408 Base-Backbone interact. energy: -0.488 local terms energy: -236.477124 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -60.940 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: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -885.043213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.043213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.643213 (E_RNA) where: Base-Base interactions energy: -504.821 where: short stacking energy: -209.511 Base-Backbone interact. energy: -0.370 local terms energy: -239.451915 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -59.071 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -61.984 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: 137 Temperature: 1.250000 Total energy: -849.328930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.328930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.128930 (E_RNA) where: Base-Base interactions energy: -484.702 where: short stacking energy: -192.321 Base-Backbone interact. energy: -0.793 local terms energy: -221.633322 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -53.064 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: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -658.882508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.882508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.682508 (E_RNA) where: Base-Base interactions energy: -359.470 where: short stacking energy: -158.740 Base-Backbone interact. energy: 0.624 local terms energy: -193.836297 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -40.193 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: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -703.041289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.041289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.041289 (E_RNA) where: Base-Base interactions energy: -379.367 where: short stacking energy: -150.692 Base-Backbone interact. energy: -1.336 local terms energy: -196.338312 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -61.817 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -30.961 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: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1061.803486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.803486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.803486 (E_RNA) where: Base-Base interactions energy: -634.270 where: short stacking energy: -261.548 Base-Backbone interact. energy: -0.803 local terms energy: -282.730022 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -76.962 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1041.019423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.019423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.619423 (E_RNA) where: Base-Base interactions energy: -616.508 where: short stacking energy: -269.654 Base-Backbone interact. energy: 0.101 local terms energy: -284.212529 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -67.775 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -77.366 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: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1028.229336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.229336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.029336 (E_RNA) where: Base-Base interactions energy: -601.128 where: short stacking energy: -268.112 Base-Backbone interact. energy: -1.152 local terms energy: -283.749091 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -85.262 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: 138 Temperature: 1.050000 Total energy: -992.601940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.601940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.401940 (E_RNA) where: Base-Base interactions energy: -590.065 where: short stacking energy: -243.500 Base-Backbone interact. energy: -0.919 local terms energy: -259.417581 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -71.978 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: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -902.540128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.540128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.340128 (E_RNA) where: Base-Base interactions energy: -523.038 where: short stacking energy: -218.820 Base-Backbone interact. energy: 1.270 local terms energy: -238.571677 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -56.891 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -52.646 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: 138 Temperature: 1.150000 Total energy: -878.141774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.141774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.941774 (E_RNA) where: Base-Base interactions energy: -496.375 where: short stacking energy: -215.213 Base-Backbone interact. energy: -0.675 local terms energy: -238.892376 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -62.439 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: 138 Temperature: 1.200000 Total energy: -877.820255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.820255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.620255 (E_RNA) where: Base-Base interactions energy: -507.431 where: short stacking energy: -207.348 Base-Backbone interact. energy: -0.223 local terms energy: -227.966449 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -55.740 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: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -858.257957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.257957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.257957 (E_RNA) where: Base-Base interactions energy: -490.325 where: short stacking energy: -196.779 Base-Backbone interact. energy: -0.698 local terms energy: -223.235230 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -47.612 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: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -749.595319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.595319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.995319 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -176.910 Base-Backbone interact. energy: -3.094 local terms energy: -207.301193 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -37.084 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: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -635.077942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.077942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.677942 (E_RNA) where: Base-Base interactions energy: -344.057 where: short stacking energy: -145.303 Base-Backbone interact. energy: 0.585 local terms energy: -187.205424 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1068.715757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.715757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.515757 (E_RNA) where: Base-Base interactions energy: -635.317 where: short stacking energy: -259.601 Base-Backbone interact. energy: 1.499 local terms energy: -292.698148 where: bonds (distance) C4'-P energy: -62.156 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -77.236 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: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1065.556501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.556501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.356501 (E_RNA) where: Base-Base interactions energy: -639.499 where: short stacking energy: -259.893 Base-Backbone interact. energy: -2.570 local terms energy: -281.287756 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -75.379 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: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1033.993324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.993324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.793324 (E_RNA) where: Base-Base interactions energy: -625.855 where: short stacking energy: -273.184 Base-Backbone interact. energy: -0.611 local terms energy: -265.328001 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -74.278 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: 139 Temperature: 1.050000 Total energy: -985.050992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.050992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.650992 (E_RNA) where: Base-Base interactions energy: -568.944 where: short stacking energy: -246.891 Base-Backbone interact. energy: -1.860 local terms energy: -273.846166 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -75.606 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: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -887.981092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.981092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.781092 (E_RNA) where: Base-Base interactions energy: -512.659 where: short stacking energy: -222.093 Base-Backbone interact. energy: -0.457 local terms energy: -232.665608 where: bonds (distance) C4'-P energy: -50.790 bonds (distance) P-C4' energy: -53.880 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -54.822 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: 139 Temperature: 1.150000 Total energy: -847.314353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.314353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.914353 (E_RNA) where: Base-Base interactions energy: -466.961 where: short stacking energy: -179.310 Base-Backbone interact. energy: 1.673 local terms energy: -241.625639 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -55.206 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -49.131 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: 139 Temperature: 1.200000 Total energy: -832.673388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.673388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.473388 (E_RNA) where: Base-Base interactions energy: -461.959 where: short stacking energy: -193.926 Base-Backbone interact. energy: -1.204 local terms energy: -227.310998 where: bonds (distance) C4'-P energy: -52.400 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -44.455 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: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -735.528908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.528908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.128908 (E_RNA) where: Base-Base interactions energy: -394.102 where: short stacking energy: -169.151 Base-Backbone interact. energy: -1.288 local terms energy: -208.738594 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -44.006 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: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -843.065715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.065715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.465715 (E_RNA) where: Base-Base interactions energy: -490.084 where: short stacking energy: -189.509 Base-Backbone interact. energy: 4.763 local terms energy: -219.144420 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -51.384 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: 139 Temperature: 1.350000 Total energy: -620.487674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.487674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.887674 (E_RNA) where: Base-Base interactions energy: -328.299 where: short stacking energy: -142.006 Base-Backbone interact. energy: -0.702 local terms energy: -188.887069 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -27.888 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: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1055.511946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.511946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.311946 (E_RNA) where: Base-Base interactions energy: -615.864 where: short stacking energy: -270.426 Base-Backbone interact. energy: -1.272 local terms energy: -296.176470 where: bonds (distance) C4'-P energy: -61.193 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -59.385 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -81.748 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: 140 Temperature: 0.950000 Total energy: -1056.329047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.329047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.729047 (E_RNA) where: Base-Base interactions energy: -633.508 where: short stacking energy: -277.375 Base-Backbone interact. energy: -1.554 local terms energy: -282.666794 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -59.030 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -45.704 tors. eta vs tors. theta energy: -82.290 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: 140 Temperature: 1.000000 Total energy: -1014.879943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.879943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.879943 (E_RNA) where: Base-Base interactions energy: -590.504 where: short stacking energy: -253.107 Base-Backbone interact. energy: 0.121 local terms energy: -280.496733 where: bonds (distance) C4'-P energy: -52.806 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -75.338 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: 140 Temperature: 1.050000 Total energy: -984.804957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.804957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.604957 (E_RNA) where: Base-Base interactions energy: -554.170 where: short stacking energy: -227.818 Base-Backbone interact. energy: -0.798 local terms energy: -287.637660 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -60.091 flat angles C4'-P-C4' energy: -65.687 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -74.380 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: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -890.230997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.230997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.830997 (E_RNA) where: Base-Base interactions energy: -522.114 where: short stacking energy: -219.545 Base-Backbone interact. energy: -1.297 local terms energy: -226.419944 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -47.711 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: 140 Temperature: 1.150000 Total energy: -823.967986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.967986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.967986 (E_RNA) where: Base-Base interactions energy: -461.999 where: short stacking energy: -187.862 Base-Backbone interact. energy: -0.949 local terms energy: -217.019761 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -45.790 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: 140 Temperature: 1.200000 Total energy: -827.800789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.800789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.400789 (E_RNA) where: Base-Base interactions energy: -441.743 where: short stacking energy: -181.864 Base-Backbone interact. energy: -0.023 local terms energy: -245.635451 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -51.747 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: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -748.486110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.486110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.886110 (E_RNA) where: Base-Base interactions energy: -418.670 where: short stacking energy: -177.497 Base-Backbone interact. energy: 0.396 local terms energy: -200.611607 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -40.404 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: 140 Temperature: 1.300000 Total energy: -807.439944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.439944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.239944 (E_RNA) where: Base-Base interactions energy: -444.040 where: short stacking energy: -175.939 Base-Backbone interact. energy: -1.845 local terms energy: -219.354677 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -47.159 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: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -637.348685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.348685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.148685 (E_RNA) where: Base-Base interactions energy: -345.973 where: short stacking energy: -154.587 Base-Backbone interact. energy: 6.814 local terms energy: -191.990262 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -36.372 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: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1058.845422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.845422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.845422 (E_RNA) where: Base-Base interactions energy: -622.036 where: short stacking energy: -270.885 Base-Backbone interact. energy: -0.340 local terms energy: -292.469816 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -59.532 flat angles C4'-P-C4' energy: -62.525 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -87.420 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1039.204354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.204354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.004354 (E_RNA) where: Base-Base interactions energy: -601.163 where: short stacking energy: -286.058 Base-Backbone interact. energy: 0.409 local terms energy: -296.249951 where: bonds (distance) C4'-P energy: -61.700 bonds (distance) P-C4' energy: -57.056 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -79.027 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: 141 Temperature: 1.000000 Total energy: -1044.376527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.376527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.176527 (E_RNA) where: Base-Base interactions energy: -606.013 where: short stacking energy: -254.494 Base-Backbone interact. energy: -1.500 local terms energy: -294.664072 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -57.845 flat angles C4'-P-C4' energy: -64.834 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -86.789 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: 141 Temperature: 1.050000 Total energy: -976.954195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.954195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.754195 (E_RNA) where: Base-Base interactions energy: -566.888 where: short stacking energy: -228.605 Base-Backbone interact. energy: 0.477 local terms energy: -268.342712 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -58.143 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -71.937 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: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -899.759986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.759986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.559986 (E_RNA) where: Base-Base interactions energy: -514.663 where: short stacking energy: -225.304 Base-Backbone interact. energy: -0.894 local terms energy: -242.002324 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -59.433 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: 141 Temperature: 1.150000 Total energy: -850.728590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.728590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.328590 (E_RNA) where: Base-Base interactions energy: -472.014 where: short stacking energy: -199.122 Base-Backbone interact. energy: 1.296 local terms energy: -239.611022 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -48.925 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: 141 Temperature: 1.200000 Total energy: -881.831234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.831234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.831234 (E_RNA) where: Base-Base interactions energy: -503.069 where: short stacking energy: -210.338 Base-Backbone interact. energy: -0.790 local terms energy: -233.972171 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -54.024 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: 141 Temperature: 1.250000 Total energy: -802.723072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.723072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.523072 (E_RNA) where: Base-Base interactions energy: -440.033 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.774 local terms energy: -219.716040 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -42.796 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: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -711.909798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.909798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.309798 (E_RNA) where: Base-Base interactions energy: -387.253 where: short stacking energy: -163.875 Base-Backbone interact. energy: 0.336 local terms energy: -195.393210 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -37.996 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: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -648.144439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.144439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.944439 (E_RNA) where: Base-Base interactions energy: -355.663 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.451 local terms energy: -185.831263 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1051.392753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.392753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.392753 (E_RNA) where: Base-Base interactions energy: -628.562 where: short stacking energy: -261.840 Base-Backbone interact. energy: 0.163 local terms energy: -278.994075 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -75.105 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: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1047.514400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.514400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.314400 (E_RNA) where: Base-Base interactions energy: -612.673 where: short stacking energy: -267.355 Base-Backbone interact. energy: -1.571 local terms energy: -291.070442 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -83.352 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: 142 Temperature: 1.000000 Total energy: -1030.644286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.644286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.644286 (E_RNA) where: Base-Base interactions energy: -608.982 where: short stacking energy: -258.966 Base-Backbone interact. energy: -1.165 local terms energy: -276.497098 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -62.479 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -81.589 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: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -981.021700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.021700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.821700 (E_RNA) where: Base-Base interactions energy: -570.953 where: short stacking energy: -234.489 Base-Backbone interact. energy: -0.331 local terms energy: -267.537704 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -58.127 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -76.691 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: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -905.415870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.415870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.215870 (E_RNA) where: Base-Base interactions energy: -522.243 where: short stacking energy: -215.218 Base-Backbone interact. energy: -1.369 local terms energy: -239.603658 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -52.163 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: 142 Temperature: 1.150000 Total energy: -862.142914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.142914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.342914 (E_RNA) where: Base-Base interactions energy: -504.774 where: short stacking energy: -186.469 Base-Backbone interact. energy: -1.795 local terms energy: -227.773324 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -46.538 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: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -816.988496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.988496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.988496 (E_RNA) where: Base-Base interactions energy: -448.954 where: short stacking energy: -181.558 Base-Backbone interact. energy: -0.526 local terms energy: -223.508748 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -44.638 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: 142 Temperature: 1.250000 Total energy: -822.861918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.861918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.661918 (E_RNA) where: Base-Base interactions energy: -468.417 where: short stacking energy: -186.232 Base-Backbone interact. energy: -0.675 local terms energy: -211.569876 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -42.771 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: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -701.225239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.225239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.425239 (E_RNA) where: Base-Base interactions energy: -370.303 where: short stacking energy: -159.113 Base-Backbone interact. energy: -1.579 local terms energy: -210.543406 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -38.595 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: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -615.189253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.189253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.989253 (E_RNA) where: Base-Base interactions energy: -327.358 where: short stacking energy: -134.546 Base-Backbone interact. energy: 3.637 local terms energy: -185.268114 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -21.845 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1048.874182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.874182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.874182 (E_RNA) where: Base-Base interactions energy: -619.721 where: short stacking energy: -266.306 Base-Backbone interact. energy: -0.572 local terms energy: -284.581712 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -56.621 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -79.450 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: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1044.404099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.404099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.204099 (E_RNA) where: Base-Base interactions energy: -616.040 where: short stacking energy: -261.983 Base-Backbone interact. energy: -1.785 local terms energy: -284.379761 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -60.262 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -81.348 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: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1008.706360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.706360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.506360 (E_RNA) where: Base-Base interactions energy: -598.347 where: short stacking energy: -248.728 Base-Backbone interact. energy: -1.153 local terms energy: -267.006769 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -61.696 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -74.670 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: 143 Temperature: 1.050000 Total energy: -992.909563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.909563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.509563 (E_RNA) where: Base-Base interactions energy: -585.332 where: short stacking energy: -253.422 Base-Backbone interact. energy: -0.814 local terms energy: -266.363858 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -72.305 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: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -918.141265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.141265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.941265 (E_RNA) where: Base-Base interactions energy: -527.580 where: short stacking energy: -224.485 Base-Backbone interact. energy: -1.796 local terms energy: -246.565362 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -61.819 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: 143 Temperature: 1.150000 Total energy: -843.777682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.777682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.177682 (E_RNA) where: Base-Base interactions energy: -484.507 where: short stacking energy: -215.095 Base-Backbone interact. energy: 0.759 local terms energy: -221.430070 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -60.485 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: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -852.481728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.481728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.081728 (E_RNA) where: Base-Base interactions energy: -478.033 where: short stacking energy: -198.051 Base-Backbone interact. energy: -0.606 local terms energy: -233.443229 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -53.777 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: 143 Temperature: 1.250000 Total energy: -818.304686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.304686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.104686 (E_RNA) where: Base-Base interactions energy: -476.160 where: short stacking energy: -182.203 Base-Backbone interact. energy: -2.024 local terms energy: -197.920224 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -46.579 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: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -727.304011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.304011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.104011 (E_RNA) where: Base-Base interactions energy: -382.179 where: short stacking energy: -142.827 Base-Backbone interact. energy: 0.205 local terms energy: -212.130187 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -32.468 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: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -627.257458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.257458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.857458 (E_RNA) where: Base-Base interactions energy: -337.287 where: short stacking energy: -147.681 Base-Backbone interact. energy: 0.347 local terms energy: -185.918238 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1066.107003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.107003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.107003 (E_RNA) where: Base-Base interactions energy: -637.661 where: short stacking energy: -273.629 Base-Backbone interact. energy: -0.541 local terms energy: -283.905544 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -42.734 tors. eta vs tors. theta energy: -82.338 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: 144 Temperature: 0.950000 Total energy: -1031.430297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.430297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.430297 (E_RNA) where: Base-Base interactions energy: -620.807 where: short stacking energy: -265.356 Base-Backbone interact. energy: 0.475 local terms energy: -267.098612 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -70.862 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: 144 Temperature: 1.000000 Total energy: -1027.859841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.859841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.859841 (E_RNA) where: Base-Base interactions energy: -587.655 where: short stacking energy: -245.290 Base-Backbone interact. energy: -1.153 local terms energy: -295.051729 where: bonds (distance) C4'-P energy: -57.458 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -77.726 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: 144 Temperature: 1.050000 Total energy: -988.683661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.683661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.683661 (E_RNA) where: Base-Base interactions energy: -584.707 where: short stacking energy: -249.433 Base-Backbone interact. energy: 0.381 local terms energy: -260.357439 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -69.202 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: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -886.122437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.122437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.722437 (E_RNA) where: Base-Base interactions energy: -505.237 where: short stacking energy: -224.374 Base-Backbone interact. energy: -2.024 local terms energy: -238.461376 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -66.074 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: 144 Temperature: 1.150000 Total energy: -924.480098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.480098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.280098 (E_RNA) where: Base-Base interactions energy: -524.907 where: short stacking energy: -215.186 Base-Backbone interact. energy: -0.911 local terms energy: -256.462356 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -62.973 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: 144 Temperature: 1.200000 Total energy: -850.323078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.323078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.123078 (E_RNA) where: Base-Base interactions energy: -483.976 where: short stacking energy: -187.221 Base-Backbone interact. energy: -1.405 local terms energy: -222.742419 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -56.120 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: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -826.964519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.964519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.364519 (E_RNA) where: Base-Base interactions energy: -464.524 where: short stacking energy: -190.278 Base-Backbone interact. energy: -1.903 local terms energy: -221.937646 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -53.246 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: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -731.819145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.819145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.819145 (E_RNA) where: Base-Base interactions energy: -395.902 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.536 local terms energy: -209.381711 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -37.862 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: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -651.105667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.105667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.105667 (E_RNA) where: Base-Base interactions energy: -349.217 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.731 local terms energy: -193.158264 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1076.426061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.426061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.226061 (E_RNA) where: Base-Base interactions energy: -624.890 where: short stacking energy: -277.394 Base-Backbone interact. energy: -1.620 local terms energy: -307.715914 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -58.953 flat angles C4'-P-C4' energy: -63.094 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -85.382 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: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1041.962904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.962904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.962904 (E_RNA) where: Base-Base interactions energy: -608.541 where: short stacking energy: -248.973 Base-Backbone interact. energy: -0.124 local terms energy: -289.297987 where: bonds (distance) C4'-P energy: -57.461 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -61.088 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -79.599 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: 145 Temperature: 1.000000 Total energy: -1014.477546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.477546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.277546 (E_RNA) where: Base-Base interactions energy: -611.120 where: short stacking energy: -236.564 Base-Backbone interact. energy: -1.556 local terms energy: -259.602221 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -69.735 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: 145 Temperature: 1.050000 Total energy: -982.694195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.694195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.694195 (E_RNA) where: Base-Base interactions energy: -573.762 where: short stacking energy: -245.155 Base-Backbone interact. energy: 1.840 local terms energy: -266.772118 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -58.022 flat angles C4'-P-C4' energy: -64.756 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -71.482 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: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -907.891641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.891641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.891641 (E_RNA) where: Base-Base interactions energy: -520.096 where: short stacking energy: -226.915 Base-Backbone interact. energy: -0.689 local terms energy: -243.106704 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -66.343 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: 145 Temperature: 1.150000 Total energy: -921.956831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.956831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.156831 (E_RNA) where: Base-Base interactions energy: -539.006 where: short stacking energy: -227.044 Base-Backbone interact. energy: 0.598 local terms energy: -246.748798 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -70.163 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: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -888.415623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.415623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.815623 (E_RNA) where: Base-Base interactions energy: -500.916 where: short stacking energy: -210.106 Base-Backbone interact. energy: -1.388 local terms energy: -247.511982 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -61.188 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -64.517 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: 145 Temperature: 1.250000 Total energy: -802.554553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.554553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.154553 (E_RNA) where: Base-Base interactions energy: -448.394 where: short stacking energy: -189.477 Base-Backbone interact. energy: -0.358 local terms energy: -213.402168 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -45.676 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: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -768.571190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.571190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.571190 (E_RNA) where: Base-Base interactions energy: -435.264 where: short stacking energy: -169.645 Base-Backbone interact. energy: 1.150 local terms energy: -199.457327 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -41.649 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: 145 Temperature: 1.350000 Total energy: -678.823082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.823082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.423082 (E_RNA) where: Base-Base interactions energy: -370.891 where: short stacking energy: -158.206 Base-Backbone interact. energy: -1.288 local terms energy: -202.243879 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1084.418908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.418908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.418908 (E_RNA) where: Base-Base interactions energy: -638.995 where: short stacking energy: -277.980 Base-Backbone interact. energy: -0.449 local terms energy: -300.974609 where: bonds (distance) C4'-P energy: -59.446 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -59.139 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -84.877 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: 146 Temperature: 0.950000 Total energy: -1043.858279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.858279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.658279 (E_RNA) where: Base-Base interactions energy: -619.374 where: short stacking energy: -261.049 Base-Backbone interact. energy: -1.386 local terms energy: -280.898654 where: bonds (distance) C4'-P energy: -51.815 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -76.213 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: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1022.567561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.567561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.967561 (E_RNA) where: Base-Base interactions energy: -608.433 where: short stacking energy: -253.041 Base-Backbone interact. energy: -2.103 local terms energy: -273.431795 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -78.911 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: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -981.983980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.983980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.783980 (E_RNA) where: Base-Base interactions energy: -573.174 where: short stacking energy: -261.280 Base-Backbone interact. energy: -0.359 local terms energy: -266.250492 where: bonds (distance) C4'-P energy: -49.963 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -58.996 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -78.566 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: -950.358238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.358238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.558238 (E_RNA) where: Base-Base interactions energy: -541.743 where: short stacking energy: -245.153 Base-Backbone interact. energy: -0.792 local terms energy: -271.022931 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -60.236 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -76.494 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: 146 Temperature: 1.150000 Total energy: -896.185626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.185626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.185626 (E_RNA) where: Base-Base interactions energy: -522.320 where: short stacking energy: -221.946 Base-Backbone interact. energy: -1.357 local terms energy: -228.508796 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -60.616 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: 146 Temperature: 1.200000 Total energy: -852.322459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.322459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.322459 (E_RNA) where: Base-Base interactions energy: -490.858 where: short stacking energy: -213.186 Base-Backbone interact. energy: -0.778 local terms energy: -216.686351 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -52.297 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: 146 Temperature: 1.250000 Total energy: -816.307923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.307923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.507923 (E_RNA) where: Base-Base interactions energy: -471.634 where: short stacking energy: -186.469 Base-Backbone interact. energy: 0.792 local terms energy: -208.666086 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -44.774 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: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -766.630076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.630076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.030076 (E_RNA) where: Base-Base interactions energy: -429.136 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.549 local terms energy: -198.345907 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -43.207 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: 146 Temperature: 1.350000 Total energy: -678.236431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.236431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.836431 (E_RNA) where: Base-Base interactions energy: -375.031 where: short stacking energy: -158.010 Base-Backbone interact. energy: -1.131 local terms energy: -197.674815 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1079.162412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.162412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.962412 (E_RNA) where: Base-Base interactions energy: -641.604 where: short stacking energy: -286.583 Base-Backbone interact. energy: -0.781 local terms energy: -294.577661 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -86.189 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: 147 Temperature: 0.950000 Total energy: -1044.383280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.383280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.183280 (E_RNA) where: Base-Base interactions energy: -621.240 where: short stacking energy: -262.697 Base-Backbone interact. energy: 2.214 local terms energy: -283.157520 where: bonds (distance) C4'-P energy: -55.081 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -62.382 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -75.600 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: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1011.861919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.861919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.861919 (E_RNA) where: Base-Base interactions energy: -601.591 where: short stacking energy: -256.130 Base-Backbone interact. energy: -2.355 local terms energy: -263.916030 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -76.255 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: 147 Temperature: 1.050000 Total energy: -990.449616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.449616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.249616 (E_RNA) where: Base-Base interactions energy: -593.600 where: short stacking energy: -248.634 Base-Backbone interact. energy: -0.542 local terms energy: -254.107136 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -57.027 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -71.461 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: 147 Temperature: 1.100000 Total energy: -940.402704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.402704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.002704 (E_RNA) where: Base-Base interactions energy: -539.041 where: short stacking energy: -228.956 Base-Backbone interact. energy: 1.395 local terms energy: -262.356815 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -74.204 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: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -873.525476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.525476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.525476 (E_RNA) where: Base-Base interactions energy: -503.778 where: short stacking energy: -219.501 Base-Backbone interact. energy: -1.048 local terms energy: -224.699416 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -48.730 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: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -876.032761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.032761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.232761 (E_RNA) where: Base-Base interactions energy: -505.394 where: short stacking energy: -199.270 Base-Backbone interact. energy: 0.205 local terms energy: -234.043431 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -58.986 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: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -832.123369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.123369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.923369 (E_RNA) where: Base-Base interactions energy: -480.835 where: short stacking energy: -180.773 Base-Backbone interact. energy: -1.035 local terms energy: -208.052992 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -48.907 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: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -798.883127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.883127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.883127 (E_RNA) where: Base-Base interactions energy: -458.452 where: short stacking energy: -169.696 Base-Backbone interact. energy: -0.877 local terms energy: -195.554286 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -671.372879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.372879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.972879 (E_RNA) where: Base-Base interactions energy: -356.405 where: short stacking energy: -156.607 Base-Backbone interact. energy: -1.113 local terms energy: -209.455050 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1080.266611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.266611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.066611 (E_RNA) where: Base-Base interactions energy: -625.719 where: short stacking energy: -275.674 Base-Backbone interact. energy: -1.886 local terms energy: -310.461225 where: bonds (distance) C4'-P energy: -53.594 bonds (distance) P-C4' energy: -62.204 flat angles C4'-P-C4' energy: -67.205 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -84.421 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: 148 Temperature: 0.950000 Total energy: -1049.875347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.875347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.675347 (E_RNA) where: Base-Base interactions energy: -626.769 where: short stacking energy: -248.606 Base-Backbone interact. energy: 0.487 local terms energy: -281.393732 where: bonds (distance) C4'-P energy: -57.005 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -70.310 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: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1019.911049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.911049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.911049 (E_RNA) where: Base-Base interactions energy: -597.775 where: short stacking energy: -268.030 Base-Backbone interact. energy: -2.588 local terms energy: -275.547501 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -56.304 flat angles P-C4'-P energy: -43.020 tors. eta vs tors. theta energy: -77.900 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: 148 Temperature: 1.050000 Total energy: -994.626434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.626434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.426434 (E_RNA) where: Base-Base interactions energy: -583.137 where: short stacking energy: -247.761 Base-Backbone interact. energy: -0.918 local terms energy: -268.371554 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -70.608 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: 148 Temperature: 1.100000 Total energy: -904.260868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.260868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.060868 (E_RNA) where: Base-Base interactions energy: -522.640 where: short stacking energy: -219.208 Base-Backbone interact. energy: 5.066 local terms energy: -244.486625 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -60.719 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -55.049 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: 148 Temperature: 1.150000 Total energy: -937.604319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.604319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.804319 (E_RNA) where: Base-Base interactions energy: -553.612 where: short stacking energy: -236.791 Base-Backbone interact. energy: 0.563 local terms energy: -247.755416 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -68.625 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: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -854.219592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.219592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.219592 (E_RNA) where: Base-Base interactions energy: -494.161 where: short stacking energy: -191.705 Base-Backbone interact. energy: -1.080 local terms energy: -214.978490 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -51.561 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: 148 Temperature: 1.250000 Total energy: -857.347602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.347602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.747602 (E_RNA) where: Base-Base interactions energy: -487.622 where: short stacking energy: -208.113 Base-Backbone interact. energy: -1.302 local terms energy: -229.824017 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -56.979 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: 148 Temperature: 1.300000 Total energy: -755.060177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.060177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.260177 (E_RNA) where: Base-Base interactions energy: -403.306 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.590 local terms energy: -214.363951 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -40.355 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: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -644.017727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.017727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.417727 (E_RNA) where: Base-Base interactions energy: -346.155 where: short stacking energy: -136.007 Base-Backbone interact. energy: 0.778 local terms energy: -196.040415 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -33.997 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: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1074.138076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.138076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.138076 (E_RNA) where: Base-Base interactions energy: -633.830 where: short stacking energy: -272.453 Base-Backbone interact. energy: -0.300 local terms energy: -296.008476 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -82.869 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: 149 Temperature: 0.950000 Total energy: -1038.071971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.071971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.071971 (E_RNA) where: Base-Base interactions energy: -605.609 where: short stacking energy: -261.034 Base-Backbone interact. energy: -0.969 local terms energy: -287.493815 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -61.822 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -77.471 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: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1009.828077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.828077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.428077 (E_RNA) where: Base-Base interactions energy: -589.187 where: short stacking energy: -247.131 Base-Backbone interact. energy: 0.298 local terms energy: -280.538405 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -63.479 flat angles C4'-P-C4' energy: -59.114 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -72.944 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: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -970.530841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.530841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.330841 (E_RNA) where: Base-Base interactions energy: -564.991 where: short stacking energy: -247.538 Base-Backbone interact. energy: 0.563 local terms energy: -263.902947 where: bonds (distance) C4'-P energy: -55.924 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -69.890 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: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -909.881644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.881644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.881644 (E_RNA) where: Base-Base interactions energy: -537.881 where: short stacking energy: -233.990 Base-Backbone interact. energy: -0.592 local terms energy: -227.409278 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -62.621 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: 149 Temperature: 1.150000 Total energy: -924.912081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.912081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.512081 (E_RNA) where: Base-Base interactions energy: -521.492 where: short stacking energy: -229.040 Base-Backbone interact. energy: -0.496 local terms energy: -262.523886 where: bonds (distance) C4'-P energy: -56.625 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -63.126 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: 149 Temperature: 1.200000 Total energy: -848.283392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.283392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.483392 (E_RNA) where: Base-Base interactions energy: -485.201 where: short stacking energy: -202.486 Base-Backbone interact. energy: -0.953 local terms energy: -225.329482 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -55.411 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: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -851.020781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.020781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.820781 (E_RNA) where: Base-Base interactions energy: -491.172 where: short stacking energy: -210.675 Base-Backbone interact. energy: -1.052 local terms energy: -225.597033 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -56.387 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: 149 Temperature: 1.300000 Total energy: -820.343236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.343236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.143236 (E_RNA) where: Base-Base interactions energy: -471.934 where: short stacking energy: -205.241 Base-Backbone interact. energy: -0.561 local terms energy: -205.648529 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -49.464 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: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -645.332821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.332821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.332821 (E_RNA) where: Base-Base interactions energy: -352.273 where: short stacking energy: -143.415 Base-Backbone interact. energy: 6.091 local terms energy: -191.150863 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1082.661873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.661873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.461873 (E_RNA) where: Base-Base interactions energy: -650.638 where: short stacking energy: -274.028 Base-Backbone interact. energy: -0.937 local terms energy: -288.887423 where: bonds (distance) C4'-P energy: -56.849 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -85.797 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: 150 Temperature: 0.950000 Total energy: -1036.142695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.142695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.742695 (E_RNA) where: Base-Base interactions energy: -624.040 where: short stacking energy: -274.791 Base-Backbone interact. energy: -0.208 local terms energy: -271.494470 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -65.032 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -78.446 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: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1016.528985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.528985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.328985 (E_RNA) where: Base-Base interactions energy: -594.633 where: short stacking energy: -254.101 Base-Backbone interact. energy: -2.247 local terms energy: -277.448215 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -82.291 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: 150 Temperature: 1.050000 Total energy: -986.651700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.651700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.651700 (E_RNA) where: Base-Base interactions energy: -579.592 where: short stacking energy: -253.597 Base-Backbone interact. energy: -1.053 local terms energy: -262.006152 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -58.896 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -73.096 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: 150 Temperature: 1.100000 Total energy: -962.859029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.859029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.459029 (E_RNA) where: Base-Base interactions energy: -554.122 where: short stacking energy: -246.723 Base-Backbone interact. energy: -0.542 local terms energy: -276.794832 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -59.494 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -67.085 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: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -911.615299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.615299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.415299 (E_RNA) where: Base-Base interactions energy: -518.297 where: short stacking energy: -213.284 Base-Backbone interact. energy: 1.398 local terms energy: -252.516660 where: bonds (distance) C4'-P energy: -56.779 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -62.618 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: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -818.248744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.248744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.248744 (E_RNA) where: Base-Base interactions energy: -460.355 where: short stacking energy: -190.801 Base-Backbone interact. energy: 1.229 local terms energy: -215.122723 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -46.875 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: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -841.390194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.390194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.990194 (E_RNA) where: Base-Base interactions energy: -472.015 where: short stacking energy: -194.929 Base-Backbone interact. energy: -2.136 local terms energy: -226.839207 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -54.155 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: 150 Temperature: 1.300000 Total energy: -781.228881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.228881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.228881 (E_RNA) where: Base-Base interactions energy: -450.890 where: short stacking energy: -183.493 Base-Backbone interact. energy: 1.086 local terms energy: -196.424484 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -44.073 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: 150 Temperature: 1.350000 Total energy: -606.142214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.142214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.942214 (E_RNA) where: Base-Base interactions energy: -326.411 where: short stacking energy: -128.608 Base-Backbone interact. energy: 0.512 local terms energy: -174.042865 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -16.653 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: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1075.756410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.756410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.556410 (E_RNA) where: Base-Base interactions energy: -630.033 where: short stacking energy: -284.803 Base-Backbone interact. energy: -1.155 local terms energy: -302.368062 where: bonds (distance) C4'-P energy: -63.937 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -60.997 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -88.650 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: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1026.111244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.111244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.111244 (E_RNA) where: Base-Base interactions energy: -606.218 where: short stacking energy: -252.248 Base-Backbone interact. energy: 0.320 local terms energy: -276.213349 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -73.152 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: 151 Temperature: 1.000000 Total energy: -1022.749784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.749784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.349784 (E_RNA) where: Base-Base interactions energy: -595.512 where: short stacking energy: -258.911 Base-Backbone interact. energy: -1.559 local terms energy: -285.278318 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -77.765 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: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -974.902054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.902054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.702054 (E_RNA) where: Base-Base interactions energy: -569.426 where: short stacking energy: -234.440 Base-Backbone interact. energy: -1.900 local terms energy: -261.376278 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -61.457 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -67.034 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: 151 Temperature: 1.100000 Total energy: -944.287373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.287373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.087373 (E_RNA) where: Base-Base interactions energy: -558.660 where: short stacking energy: -243.611 Base-Backbone interact. energy: 0.020 local terms energy: -243.447184 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -76.911 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: 151 Temperature: 1.150000 Total energy: -896.533038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.533038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.333038 (E_RNA) where: Base-Base interactions energy: -512.300 where: short stacking energy: -199.417 Base-Backbone interact. energy: -0.586 local terms energy: -241.447724 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -56.325 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: 151 Temperature: 1.200000 Total energy: -813.048359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.048359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.048359 (E_RNA) where: Base-Base interactions energy: -454.931 where: short stacking energy: -183.963 Base-Backbone interact. energy: -0.250 local terms energy: -213.867400 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -46.580 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: 151 Temperature: 1.250000 Total energy: -824.403234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.403234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.003234 (E_RNA) where: Base-Base interactions energy: -473.419 where: short stacking energy: -184.965 Base-Backbone interact. energy: -0.709 local terms energy: -209.874693 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -43.660 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: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -826.115493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.115493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.715493 (E_RNA) where: Base-Base interactions energy: -468.212 where: short stacking energy: -187.375 Base-Backbone interact. energy: -0.477 local terms energy: -217.025930 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.662 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: 151 Temperature: 1.350000 Total energy: -616.613457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.613457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.013457 (E_RNA) where: Base-Base interactions energy: -336.265 where: short stacking energy: -143.826 Base-Backbone interact. energy: -1.304 local terms energy: -176.444095 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -24.466 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: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1072.783749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.783749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.783749 (E_RNA) where: Base-Base interactions energy: -632.343 where: short stacking energy: -283.540 Base-Backbone interact. energy: -1.413 local terms energy: -295.027500 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -61.271 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -86.476 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: 152 Temperature: 0.950000 Total energy: -1037.571545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.571545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.571545 (E_RNA) where: Base-Base interactions energy: -600.477 where: short stacking energy: -248.995 Base-Backbone interact. energy: 0.674 local terms energy: -293.769090 where: bonds (distance) C4'-P energy: -63.568 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -60.798 flat angles P-C4'-P energy: -47.171 tors. eta vs tors. theta energy: -72.041 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: 152 Temperature: 1.000000 Total energy: -1000.581309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.581309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.381309 (E_RNA) where: Base-Base interactions energy: -597.004 where: short stacking energy: -245.393 Base-Backbone interact. energy: -0.980 local terms energy: -260.397092 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -65.799 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: 152 Temperature: 1.050000 Total energy: -988.017009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.017009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.817009 (E_RNA) where: Base-Base interactions energy: -561.153 where: short stacking energy: -234.882 Base-Backbone interact. energy: 0.611 local terms energy: -285.275030 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -66.324 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -78.767 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: 152 Temperature: 1.100000 Total energy: -963.292495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.292495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.292495 (E_RNA) where: Base-Base interactions energy: -556.556 where: short stacking energy: -236.925 Base-Backbone interact. energy: 1.140 local terms energy: -263.876937 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -71.941 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: 152 Temperature: 1.150000 Total energy: -921.998477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.998477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.798477 (E_RNA) where: Base-Base interactions energy: -547.996 where: short stacking energy: -242.750 Base-Backbone interact. energy: -0.466 local terms energy: -231.336250 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -64.827 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: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -884.993186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.993186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.993186 (E_RNA) where: Base-Base interactions energy: -503.099 where: short stacking energy: -199.256 Base-Backbone interact. energy: -1.139 local terms energy: -236.755800 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -62.589 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: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -791.346050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.346050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.946050 (E_RNA) where: Base-Base interactions energy: -426.256 where: short stacking energy: -172.289 Base-Backbone interact. energy: 0.711 local terms energy: -225.401638 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -42.807 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: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -784.846272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.846272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.846272 (E_RNA) where: Base-Base interactions energy: -420.860 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.767 local terms energy: -219.219105 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -43.747 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: 152 Temperature: 1.350000 Total energy: -628.376428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.376428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.776428 (E_RNA) where: Base-Base interactions energy: -352.232 where: short stacking energy: -152.226 Base-Backbone interact. energy: 0.641 local terms energy: -174.184935 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -27.382 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: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1074.467772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.467772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.067772 (E_RNA) where: Base-Base interactions energy: -642.272 where: short stacking energy: -279.768 Base-Backbone interact. energy: -0.573 local terms energy: -291.222501 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -62.914 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -81.482 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: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1030.609316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.609316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.609316 (E_RNA) where: Base-Base interactions energy: -611.640 where: short stacking energy: -253.448 Base-Backbone interact. energy: -1.794 local terms energy: -273.175938 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -59.086 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -68.316 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: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1026.632837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.632837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.632837 (E_RNA) where: Base-Base interactions energy: -589.216 where: short stacking energy: -264.632 Base-Backbone interact. energy: -1.129 local terms energy: -292.288172 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -58.207 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -44.527 tors. eta vs tors. theta energy: -73.311 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: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -983.760425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.760425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.560425 (E_RNA) where: Base-Base interactions energy: -575.827 where: short stacking energy: -247.671 Base-Backbone interact. energy: -1.884 local terms energy: -263.849346 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -71.297 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: 153 Temperature: 1.100000 Total energy: -929.632615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.632615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.032615 (E_RNA) where: Base-Base interactions energy: -543.328 where: short stacking energy: -230.548 Base-Backbone interact. energy: -0.483 local terms energy: -247.221905 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -63.452 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: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -902.553882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.553882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.553882 (E_RNA) where: Base-Base interactions energy: -524.931 where: short stacking energy: -211.373 Base-Backbone interact. energy: -0.915 local terms energy: -232.707811 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -49.441 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: 153 Temperature: 1.200000 Total energy: -902.545858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.545858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.145858 (E_RNA) where: Base-Base interactions energy: -515.499 where: short stacking energy: -218.896 Base-Backbone interact. energy: -0.339 local terms energy: -246.307632 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -65.235 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: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -815.835027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.835027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.235027 (E_RNA) where: Base-Base interactions energy: -464.841 where: short stacking energy: -184.142 Base-Backbone interact. energy: 1.927 local terms energy: -214.321730 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -47.254 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: 153 Temperature: 1.300000 Total energy: -786.006671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.006671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.006671 (E_RNA) where: Base-Base interactions energy: -443.582 where: short stacking energy: -171.320 Base-Backbone interact. energy: -0.778 local terms energy: -197.646069 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -36.698 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: 153 Temperature: 1.350000 Total energy: -610.472994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.472994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.872994 (E_RNA) where: Base-Base interactions energy: -315.512 where: short stacking energy: -132.725 Base-Backbone interact. energy: 0.658 local terms energy: -193.019393 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -56.406 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -25.449 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: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1070.734343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.734343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.734343 (E_RNA) where: Base-Base interactions energy: -626.240 where: short stacking energy: -283.655 Base-Backbone interact. energy: -1.294 local terms energy: -299.200741 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -62.971 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -86.900 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: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1013.225452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.225452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.025452 (E_RNA) where: Base-Base interactions energy: -604.008 where: short stacking energy: -256.891 Base-Backbone interact. energy: -1.875 local terms energy: -265.142385 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -76.122 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: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1029.536817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.536817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.136817 (E_RNA) where: Base-Base interactions energy: -614.481 where: short stacking energy: -280.802 Base-Backbone interact. energy: -0.195 local terms energy: -274.460798 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -42.290 tors. eta vs tors. theta energy: -78.221 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: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1011.217434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.217434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.217434 (E_RNA) where: Base-Base interactions energy: -586.397 where: short stacking energy: -240.205 Base-Backbone interact. energy: -0.342 local terms energy: -280.478585 where: bonds (distance) C4'-P energy: -57.723 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -74.408 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: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -922.116812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.116812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.916812 (E_RNA) where: Base-Base interactions energy: -540.671 where: short stacking energy: -220.382 Base-Backbone interact. energy: -2.346 local terms energy: -236.899920 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -60.914 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: 154 Temperature: 1.150000 Total energy: -913.998155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.998155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.998155 (E_RNA) where: Base-Base interactions energy: -517.932 where: short stacking energy: -208.029 Base-Backbone interact. energy: -1.019 local terms energy: -251.046605 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -71.988 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: 154 Temperature: 1.200000 Total energy: -897.134003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.134003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.534003 (E_RNA) where: Base-Base interactions energy: -521.972 where: short stacking energy: -233.119 Base-Backbone interact. energy: -0.744 local terms energy: -235.817710 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -65.917 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -876.560687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.560687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.360687 (E_RNA) where: Base-Base interactions energy: -495.325 where: short stacking energy: -206.833 Base-Backbone interact. energy: 0.613 local terms energy: -239.648607 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -59.958 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: 154 Temperature: 1.300000 Total energy: -800.152186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.152186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.952186 (E_RNA) where: Base-Base interactions energy: -446.648 where: short stacking energy: -181.325 Base-Backbone interact. energy: -1.863 local terms energy: -209.441661 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -42.117 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: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -606.455889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.455889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.855889 (E_RNA) where: Base-Base interactions energy: -322.999 where: short stacking energy: -127.260 Base-Backbone interact. energy: -1.172 local terms energy: -179.685253 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -26.288 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: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1068.596572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.596572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.396572 (E_RNA) where: Base-Base interactions energy: -614.585 where: short stacking energy: -271.499 Base-Backbone interact. energy: -1.158 local terms energy: -310.653299 where: bonds (distance) C4'-P energy: -61.356 bonds (distance) P-C4' energy: -65.017 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -84.266 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: 155 Temperature: 0.950000 Total energy: -1038.354856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.354856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.154856 (E_RNA) where: Base-Base interactions energy: -603.057 where: short stacking energy: -270.035 Base-Backbone interact. energy: -0.949 local terms energy: -292.149353 where: bonds (distance) C4'-P energy: -58.212 bonds (distance) P-C4' energy: -61.993 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -80.924 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: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -995.130246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.130246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.130246 (E_RNA) where: Base-Base interactions energy: -595.493 where: short stacking energy: -257.063 Base-Backbone interact. energy: -0.919 local terms energy: -254.718589 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -66.048 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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -974.906516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.906516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.906516 (E_RNA) where: Base-Base interactions energy: -561.764 where: short stacking energy: -236.729 Base-Backbone interact. energy: -2.327 local terms energy: -266.815069 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -64.532 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -65.716 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: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -977.391136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.391136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.391136 (E_RNA) where: Base-Base interactions energy: -563.979 where: short stacking energy: -245.070 Base-Backbone interact. energy: -0.962 local terms energy: -268.449532 where: bonds (distance) C4'-P energy: -55.203 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -71.557 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: 155 Temperature: 1.150000 Total energy: -912.525809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.525809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.925809 (E_RNA) where: Base-Base interactions energy: -517.179 where: short stacking energy: -216.162 Base-Backbone interact. energy: -0.429 local terms energy: -256.318221 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -60.073 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -61.648 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: 155 Temperature: 1.200000 Total energy: -893.222011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.222011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.422011 (E_RNA) where: Base-Base interactions energy: -516.438 where: short stacking energy: -212.581 Base-Backbone interact. energy: -0.374 local terms energy: -239.609870 where: bonds (distance) C4'-P energy: -58.253 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -59.616 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: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -847.176523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.176523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.576523 (E_RNA) where: Base-Base interactions energy: -495.059 where: short stacking energy: -204.073 Base-Backbone interact. energy: -1.118 local terms energy: -212.399298 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -49.651 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: 155 Temperature: 1.300000 Total energy: -812.355312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.355312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.155312 (E_RNA) where: Base-Base interactions energy: -464.077 where: short stacking energy: -193.850 Base-Backbone interact. energy: 0.158 local terms energy: -206.236118 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -49.493 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: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -622.376298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.376298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.776298 (E_RNA) where: Base-Base interactions energy: -339.137 where: short stacking energy: -140.429 Base-Backbone interact. energy: -0.686 local terms energy: -179.953904 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -27.206 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: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1051.464268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.464268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.264268 (E_RNA) where: Base-Base interactions energy: -612.867 where: short stacking energy: -262.029 Base-Backbone interact. energy: -1.466 local terms energy: -294.930766 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -60.661 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -82.734 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: 156 Temperature: 0.950000 Total energy: -1028.687871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.687871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.487871 (E_RNA) where: Base-Base interactions energy: -597.647 where: short stacking energy: -258.955 Base-Backbone interact. energy: -0.615 local terms energy: -288.225794 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -57.988 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -80.301 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: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -972.161793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.161793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.961793 (E_RNA) where: Base-Base interactions energy: -571.749 where: short stacking energy: -242.741 Base-Backbone interact. energy: -1.461 local terms energy: -256.751726 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -61.213 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: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -973.965652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.965652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.765652 (E_RNA) where: Base-Base interactions energy: -580.559 where: short stacking energy: -250.084 Base-Backbone interact. energy: 1.126 local terms energy: -252.332640 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -63.767 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: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1004.380889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.380889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.180889 (E_RNA) where: Base-Base interactions energy: -598.146 where: short stacking energy: -256.624 Base-Backbone interact. energy: -0.512 local terms energy: -263.522704 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -74.409 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: 156 Temperature: 1.150000 Total energy: -924.236097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.236097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.836097 (E_RNA) where: Base-Base interactions energy: -540.105 where: short stacking energy: -237.190 Base-Backbone interact. energy: -0.480 local terms energy: -243.250661 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -66.543 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: 156 Temperature: 1.200000 Total energy: -917.798358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.798358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.798358 (E_RNA) where: Base-Base interactions energy: -548.855 where: short stacking energy: -241.984 Base-Backbone interact. energy: -0.799 local terms energy: -233.144644 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -60.807 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: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -863.013728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.013728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.613728 (E_RNA) where: Base-Base interactions energy: -498.506 where: short stacking energy: -209.998 Base-Backbone interact. energy: -0.871 local terms energy: -223.237147 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -58.965 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: 156 Temperature: 1.300000 Total energy: -777.504080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.504080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.304080 (E_RNA) where: Base-Base interactions energy: -445.482 where: short stacking energy: -176.514 Base-Backbone interact. energy: -1.018 local terms energy: -188.804307 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -42.260 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: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -618.807322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.807322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.207322 (E_RNA) where: Base-Base interactions energy: -324.563 where: short stacking energy: -140.249 Base-Backbone interact. energy: -0.499 local terms energy: -191.145315 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -24.222 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: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1061.714244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.714244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.514244 (E_RNA) where: Base-Base interactions energy: -627.027 where: short stacking energy: -281.271 Base-Backbone interact. energy: -1.915 local terms energy: -290.573066 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -81.839 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: 157 Temperature: 0.950000 Total energy: -1034.021672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.021672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.821672 (E_RNA) where: Base-Base interactions energy: -606.661 where: short stacking energy: -265.614 Base-Backbone interact. energy: -0.340 local terms energy: -284.821014 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -57.564 flat angles C4'-P-C4' energy: -62.369 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -79.019 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: 157 Temperature: 1.000000 Total energy: -985.458733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.458733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.258733 (E_RNA) where: Base-Base interactions energy: -575.312 where: short stacking energy: -237.058 Base-Backbone interact. energy: -2.074 local terms energy: -265.873023 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -59.199 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: 157 Temperature: 1.050000 Total energy: -1022.911890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.911890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.711890 (E_RNA) where: Base-Base interactions energy: -611.914 where: short stacking energy: -257.900 Base-Backbone interact. energy: -0.558 local terms energy: -268.240107 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -72.176 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: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -953.058599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.058599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.858599 (E_RNA) where: Base-Base interactions energy: -577.876 where: short stacking energy: -237.122 Base-Backbone interact. energy: 4.565 local terms energy: -237.547622 where: bonds (distance) C4'-P energy: -53.985 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -56.260 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: 157 Temperature: 1.150000 Total energy: -922.199744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.199744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.199744 (E_RNA) where: Base-Base interactions energy: -538.011 where: short stacking energy: -239.281 Base-Backbone interact. energy: -0.778 local terms energy: -239.411601 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -65.441 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: 157 Temperature: 1.200000 Total energy: -893.050021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.050021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.650021 (E_RNA) where: Base-Base interactions energy: -539.975 where: short stacking energy: -230.622 Base-Backbone interact. energy: -0.330 local terms energy: -212.344475 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -59.016 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: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -835.865099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.865099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.665099 (E_RNA) where: Base-Base interactions energy: -485.556 where: short stacking energy: -196.082 Base-Backbone interact. energy: -0.901 local terms energy: -207.207968 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -47.109 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: 157 Temperature: 1.300000 Total energy: -762.120596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.120596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.520596 (E_RNA) where: Base-Base interactions energy: -435.725 where: short stacking energy: -157.939 Base-Backbone interact. energy: 3.646 local terms energy: -191.441282 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -33.777 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: 157 Temperature: 1.350000 Total energy: -609.735713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.735713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.135713 (E_RNA) where: Base-Base interactions energy: -320.314 where: short stacking energy: -134.213 Base-Backbone interact. energy: -1.308 local terms energy: -185.513852 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -22.946 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: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1050.369103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.369103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.969103 (E_RNA) where: Base-Base interactions energy: -619.992 where: short stacking energy: -271.925 Base-Backbone interact. energy: -0.638 local terms energy: -289.339527 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -60.471 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -81.886 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: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1031.399066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.399066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.399066 (E_RNA) where: Base-Base interactions energy: -617.187 where: short stacking energy: -258.264 Base-Backbone interact. energy: -0.125 local terms energy: -270.086898 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -61.016 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -74.950 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: 158 Temperature: 1.000000 Total energy: -1016.572462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.572462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.372462 (E_RNA) where: Base-Base interactions energy: -603.728 where: short stacking energy: -255.991 Base-Backbone interact. energy: -1.552 local terms energy: -269.092998 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -57.747 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -76.862 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: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -974.667399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.667399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.467399 (E_RNA) where: Base-Base interactions energy: -554.423 where: short stacking energy: -221.901 Base-Backbone interact. energy: -0.703 local terms energy: -277.341430 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -62.677 flat angles P-C4'-P energy: -43.721 tors. eta vs tors. theta energy: -56.609 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: 158 Temperature: 1.100000 Total energy: -924.055308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.055308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.455308 (E_RNA) where: Base-Base interactions energy: -529.516 where: short stacking energy: -219.946 Base-Backbone interact. energy: -0.036 local terms energy: -255.902671 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -67.143 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: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -948.889341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.889341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.689341 (E_RNA) where: Base-Base interactions energy: -569.826 where: short stacking energy: -230.631 Base-Backbone interact. energy: 0.117 local terms energy: -236.980011 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -60.928 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: 158 Temperature: 1.200000 Total energy: -849.886679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.886679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.286679 (E_RNA) where: Base-Base interactions energy: -476.467 where: short stacking energy: -209.192 Base-Backbone interact. energy: -0.644 local terms energy: -234.175161 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -60.129 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -798.625668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.625668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.425668 (E_RNA) where: Base-Base interactions energy: -443.726 where: short stacking energy: -177.900 Base-Backbone interact. energy: 2.676 local terms energy: -215.375108 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -44.896 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: 158 Temperature: 1.300000 Total energy: -803.704695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.704695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.304695 (E_RNA) where: Base-Base interactions energy: -461.851 where: short stacking energy: -193.738 Base-Backbone interact. energy: -1.289 local terms energy: -200.164300 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -52.061 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: 158 Temperature: 1.350000 Total energy: -635.713035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.713035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.313035 (E_RNA) where: Base-Base interactions energy: -344.912 where: short stacking energy: -143.028 Base-Backbone interact. energy: 2.617 local terms energy: -189.018465 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1061.929846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.929846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.529846 (E_RNA) where: Base-Base interactions energy: -623.982 where: short stacking energy: -287.816 Base-Backbone interact. energy: -2.042 local terms energy: -295.505392 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -61.925 flat angles C4'-P-C4' energy: -63.321 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -83.865 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: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1057.547931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.547931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.147931 (E_RNA) where: Base-Base interactions energy: -617.966 where: short stacking energy: -267.403 Base-Backbone interact. energy: -1.664 local terms energy: -297.518413 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -65.000 flat angles C4'-P-C4' energy: -58.097 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -82.564 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: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -989.316392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.316392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.316392 (E_RNA) where: Base-Base interactions energy: -582.961 where: short stacking energy: -234.639 Base-Backbone interact. energy: -0.290 local terms energy: -262.065511 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -56.581 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -65.621 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: 159 Temperature: 1.050000 Total energy: -957.319199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.319199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.319199 (E_RNA) where: Base-Base interactions energy: -540.327 where: short stacking energy: -235.071 Base-Backbone interact. energy: -1.359 local terms energy: -271.633378 where: bonds (distance) C4'-P energy: -55.276 bonds (distance) P-C4' energy: -55.545 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -72.427 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: 159 Temperature: 1.100000 Total energy: -961.863815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.863815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.663815 (E_RNA) where: Base-Base interactions energy: -553.783 where: short stacking energy: -218.148 Base-Backbone interact. energy: -3.065 local terms energy: -262.815360 where: bonds (distance) C4'-P energy: -56.267 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -44.055 tors. eta vs tors. theta energy: -62.605 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: 159 Temperature: 1.150000 Total energy: -922.208615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.208615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.008615 (E_RNA) where: Base-Base interactions energy: -532.632 where: short stacking energy: -213.866 Base-Backbone interact. energy: 3.879 local terms energy: -251.255857 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -61.919 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -60.291 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: 159 Temperature: 1.200000 Total energy: -854.625871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.625871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.225871 (E_RNA) where: Base-Base interactions energy: -489.010 where: short stacking energy: -215.910 Base-Backbone interact. energy: -0.344 local terms energy: -224.872492 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -50.538 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: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -795.382335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.382335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.982335 (E_RNA) where: Base-Base interactions energy: -447.978 where: short stacking energy: -184.670 Base-Backbone interact. energy: 1.079 local terms energy: -208.083246 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -34.991 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: 159 Temperature: 1.300000 Total energy: -825.462735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.462735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.262735 (E_RNA) where: Base-Base interactions energy: -473.059 where: short stacking energy: -188.612 Base-Backbone interact. energy: -1.420 local terms energy: -208.783653 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -46.625 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: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -578.370878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.370878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.370878 (E_RNA) where: Base-Base interactions energy: -310.206 where: short stacking energy: -122.225 Base-Backbone interact. energy: 0.344 local terms energy: -169.508100 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -23.149 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: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1053.897410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.897410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.897410 (E_RNA) where: Base-Base interactions energy: -619.829 where: short stacking energy: -286.257 Base-Backbone interact. energy: -1.549 local terms energy: -288.520104 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -47.633 tors. eta vs tors. theta energy: -78.861 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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1037.368847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.368847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.168847 (E_RNA) where: Base-Base interactions energy: -607.243 where: short stacking energy: -264.354 Base-Backbone interact. energy: -1.567 local terms energy: -286.359231 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -54.435 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -79.560 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: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -977.163631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.163631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.763631 (E_RNA) where: Base-Base interactions energy: -562.650 where: short stacking energy: -241.961 Base-Backbone interact. energy: -0.574 local terms energy: -273.538987 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -60.262 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -75.469 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: 160 Temperature: 1.050000 Total energy: -971.371483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.371483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.371483 (E_RNA) where: Base-Base interactions energy: -556.715 where: short stacking energy: -231.421 Base-Backbone interact. energy: 0.332 local terms energy: -270.988272 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -68.142 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: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -927.710108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.710108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.310108 (E_RNA) where: Base-Base interactions energy: -542.659 where: short stacking energy: -221.091 Base-Backbone interact. energy: -1.368 local terms energy: -243.283934 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -58.426 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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -921.377047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.377047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.377047 (E_RNA) where: Base-Base interactions energy: -538.497 where: short stacking energy: -218.143 Base-Backbone interact. energy: -0.850 local terms energy: -238.029570 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -58.292 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -57.046 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: 160 Temperature: 1.200000 Total energy: -836.004850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.004850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.404850 (E_RNA) where: Base-Base interactions energy: -470.475 where: short stacking energy: -203.861 Base-Backbone interact. energy: -0.699 local terms energy: -226.230552 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -55.370 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: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -819.026238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.026238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.826238 (E_RNA) where: Base-Base interactions energy: -479.350 where: short stacking energy: -188.473 Base-Backbone interact. energy: -0.770 local terms energy: -196.705998 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -49.256 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: 160 Temperature: 1.300000 Total energy: -826.436099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.436099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.636099 (E_RNA) where: Base-Base interactions energy: -475.411 where: short stacking energy: -186.017 Base-Backbone interact. energy: 3.829 local terms energy: -218.054189 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -49.880 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: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -602.490699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.490699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.090699 (E_RNA) where: Base-Base interactions energy: -306.500 where: short stacking energy: -120.217 Base-Backbone interact. energy: 1.705 local terms energy: -202.296112 where: bonds (distance) C4'-P energy: -58.284 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1044.396278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.396278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.396278 (E_RNA) where: Base-Base interactions energy: -608.323 where: short stacking energy: -262.268 Base-Backbone interact. energy: -0.763 local terms energy: -291.310748 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -75.698 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: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1047.531703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.531703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.131703 (E_RNA) where: Base-Base interactions energy: -624.573 where: short stacking energy: -273.150 Base-Backbone interact. energy: -1.122 local terms energy: -281.436262 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -85.151 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: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -963.822867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.822867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.822867 (E_RNA) where: Base-Base interactions energy: -555.392 where: short stacking energy: -246.250 Base-Backbone interact. energy: -0.702 local terms energy: -263.728241 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -66.635 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: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -994.101325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.101325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.501325 (E_RNA) where: Base-Base interactions energy: -600.068 where: short stacking energy: -249.568 Base-Backbone interact. energy: -0.618 local terms energy: -254.815738 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -41.836 tors. eta vs tors. theta energy: -72.373 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: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -929.210300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.210300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.810300 (E_RNA) where: Base-Base interactions energy: -546.121 where: short stacking energy: -225.702 Base-Backbone interact. energy: 1.296 local terms energy: -243.985212 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -72.753 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -912.143071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.143071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.943071 (E_RNA) where: Base-Base interactions energy: -533.790 where: short stacking energy: -213.623 Base-Backbone interact. energy: -0.609 local terms energy: -235.544006 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -56.359 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: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -862.204610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.204610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.604610 (E_RNA) where: Base-Base interactions energy: -488.232 where: short stacking energy: -196.758 Base-Backbone interact. energy: 0.342 local terms energy: -235.714935 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -54.842 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: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -804.426810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.426810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.226810 (E_RNA) where: Base-Base interactions energy: -445.710 where: short stacking energy: -172.403 Base-Backbone interact. energy: 0.860 local terms energy: -217.376750 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -44.075 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: 161 Temperature: 1.300000 Total energy: -815.415768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.415768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.215768 (E_RNA) where: Base-Base interactions energy: -452.029 where: short stacking energy: -166.571 Base-Backbone interact. energy: -2.125 local terms energy: -228.062362 where: bonds (distance) C4'-P energy: -56.078 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -46.032 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: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -562.148917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.148917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.148917 (E_RNA) where: Base-Base interactions energy: -289.933 where: short stacking energy: -118.516 Base-Backbone interact. energy: 1.351 local terms energy: -183.566464 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1063.229648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.229648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.229648 (E_RNA) where: Base-Base interactions energy: -641.731 where: short stacking energy: -280.477 Base-Backbone interact. energy: 0.423 local terms energy: -277.921219 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -85.903 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: 162 Temperature: 0.950000 Total energy: -1043.532661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.532661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.332661 (E_RNA) where: Base-Base interactions energy: -623.173 where: short stacking energy: -286.926 Base-Backbone interact. energy: 0.611 local terms energy: -278.770660 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -79.571 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: 162 Temperature: 1.000000 Total energy: -984.683032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.683032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.683032 (E_RNA) where: Base-Base interactions energy: -579.500 where: short stacking energy: -262.445 Base-Backbone interact. energy: -0.942 local terms energy: -260.241575 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -65.771 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: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -973.535585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.535585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.335585 (E_RNA) where: Base-Base interactions energy: -575.480 where: short stacking energy: -241.666 Base-Backbone interact. energy: -1.041 local terms energy: -254.814411 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -69.705 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: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -929.946322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.946322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.746322 (E_RNA) where: Base-Base interactions energy: -558.152 where: short stacking energy: -233.733 Base-Backbone interact. energy: 0.065 local terms energy: -229.659953 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -66.681 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: 162 Temperature: 1.150000 Total energy: -903.607455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.607455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.207455 (E_RNA) where: Base-Base interactions energy: -516.652 where: short stacking energy: -216.822 Base-Backbone interact. energy: 1.733 local terms energy: -248.288844 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -59.015 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -57.989 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: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -812.888498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.888498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.688498 (E_RNA) where: Base-Base interactions energy: -444.101 where: short stacking energy: -194.676 Base-Backbone interact. energy: 0.042 local terms energy: -226.629520 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -44.612 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: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -833.155075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.155075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.555075 (E_RNA) where: Base-Base interactions energy: -474.677 where: short stacking energy: -190.245 Base-Backbone interact. energy: 0.099 local terms energy: -219.977822 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -45.752 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: 162 Temperature: 1.300000 Total energy: -818.960070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.960070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.560070 (E_RNA) where: Base-Base interactions energy: -467.286 where: short stacking energy: -186.640 Base-Backbone interact. energy: -1.349 local terms energy: -209.924458 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -44.144 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: 162 Temperature: 1.350000 Total energy: -596.485551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.485551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.085551 (E_RNA) where: Base-Base interactions energy: -316.362 where: short stacking energy: -128.074 Base-Backbone interact. energy: -0.890 local terms energy: -192.834081 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1051.247072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.247072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.847072 (E_RNA) where: Base-Base interactions energy: -612.853 where: short stacking energy: -266.923 Base-Backbone interact. energy: 1.286 local terms energy: -299.279860 where: bonds (distance) C4'-P energy: -53.170 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -57.757 flat angles P-C4'-P energy: -47.093 tors. eta vs tors. theta energy: -83.246 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: 163 Temperature: 0.950000 Total energy: -1045.492808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.492808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.492808 (E_RNA) where: Base-Base interactions energy: -604.720 where: short stacking energy: -267.353 Base-Backbone interact. energy: -1.057 local terms energy: -295.715304 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -85.451 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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -995.396629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.396629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.396629 (E_RNA) where: Base-Base interactions energy: -575.558 where: short stacking energy: -252.689 Base-Backbone interact. energy: -0.494 local terms energy: -275.345274 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -55.884 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -69.747 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: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -983.366925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.366925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.366925 (E_RNA) where: Base-Base interactions energy: -581.852 where: short stacking energy: -243.974 Base-Backbone interact. energy: 0.453 local terms energy: -257.967508 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -61.148 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -68.198 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: 163 Temperature: 1.100000 Total energy: -920.186401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.186401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.386401 (E_RNA) where: Base-Base interactions energy: -522.485 where: short stacking energy: -218.945 Base-Backbone interact. energy: 1.780 local terms energy: -262.681171 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -62.158 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: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -888.758852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.758852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.558852 (E_RNA) where: Base-Base interactions energy: -526.510 where: short stacking energy: -214.814 Base-Backbone interact. energy: -0.445 local terms energy: -219.603535 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -51.128 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: 163 Temperature: 1.200000 Total energy: -803.316560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.316560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.116560 (E_RNA) where: Base-Base interactions energy: -442.867 where: short stacking energy: -176.676 Base-Backbone interact. energy: -1.289 local terms energy: -216.959826 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -56.785 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -39.450 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: 163 Temperature: 1.250000 Total energy: -819.763534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.763534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.363534 (E_RNA) where: Base-Base interactions energy: -463.030 where: short stacking energy: -172.299 Base-Backbone interact. energy: -1.204 local terms energy: -215.129835 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -43.342 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: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -822.176446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.176446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.176446 (E_RNA) where: Base-Base interactions energy: -470.139 where: short stacking energy: -192.601 Base-Backbone interact. energy: -1.096 local terms energy: -206.942207 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -49.228 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: 163 Temperature: 1.350000 Total energy: -606.880484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.880484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.080484 (E_RNA) where: Base-Base interactions energy: -334.250 where: short stacking energy: -140.842 Base-Backbone interact. energy: -1.669 local terms energy: -179.160794 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1048.443278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.443278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.443278 (E_RNA) where: Base-Base interactions energy: -633.637 where: short stacking energy: -269.540 Base-Backbone interact. energy: -0.596 local terms energy: -270.210324 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -55.064 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -78.800 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: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1045.986514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.986514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.386514 (E_RNA) where: Base-Base interactions energy: -618.820 where: short stacking energy: -269.431 Base-Backbone interact. energy: -0.728 local terms energy: -287.838759 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -57.599 flat angles C4'-P-C4' energy: -63.626 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -74.132 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: 164 Temperature: 1.000000 Total energy: -977.697126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.697126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.297126 (E_RNA) where: Base-Base interactions energy: -571.316 where: short stacking energy: -232.578 Base-Backbone interact. energy: -0.677 local terms energy: -265.304385 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -47.686 tors. eta vs tors. theta energy: -67.042 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: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -954.537277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.537277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.337277 (E_RNA) where: Base-Base interactions energy: -555.797 where: short stacking energy: -241.569 Base-Backbone interact. energy: -0.408 local terms energy: -256.132635 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -61.884 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -68.960 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: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -928.746613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.746613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.346613 (E_RNA) where: Base-Base interactions energy: -541.445 where: short stacking energy: -226.938 Base-Backbone interact. energy: -0.472 local terms energy: -246.430096 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -65.328 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: 164 Temperature: 1.150000 Total energy: -896.518130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.518130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.918130 (E_RNA) where: Base-Base interactions energy: -517.170 where: short stacking energy: -202.921 Base-Backbone interact. energy: -1.727 local terms energy: -239.021114 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -55.841 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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -810.983369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.983369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.583369 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -179.865 Base-Backbone interact. energy: -1.307 local terms energy: -229.792288 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -49.166 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: 164 Temperature: 1.250000 Total energy: -858.780521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.780521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.380521 (E_RNA) where: Base-Base interactions energy: -497.636 where: short stacking energy: -178.618 Base-Backbone interact. energy: 4.129 local terms energy: -224.873221 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -48.290 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: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -838.276655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.276655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.076655 (E_RNA) where: Base-Base interactions energy: -482.642 where: short stacking energy: -214.271 Base-Backbone interact. energy: -1.217 local terms energy: -212.217568 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -58.462 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: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -612.637134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.637134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.637134 (E_RNA) where: Base-Base interactions energy: -321.852 where: short stacking energy: -141.717 Base-Backbone interact. energy: -0.871 local terms energy: -190.914562 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -33.055 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: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1067.505069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.505069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.305069 (E_RNA) where: Base-Base interactions energy: -637.579 where: short stacking energy: -265.833 Base-Backbone interact. energy: -1.306 local terms energy: -286.419747 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -61.000 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -82.900 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: 165 Temperature: 0.950000 Total energy: -1035.893474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.893474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.893474 (E_RNA) where: Base-Base interactions energy: -608.405 where: short stacking energy: -258.029 Base-Backbone interact. energy: 0.127 local terms energy: -283.615038 where: bonds (distance) C4'-P energy: -54.417 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -63.208 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -78.102 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: 165 Temperature: 1.000000 Total energy: -1006.881992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.881992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.881992 (E_RNA) where: Base-Base interactions energy: -595.807 where: short stacking energy: -246.693 Base-Backbone interact. energy: 0.383 local terms energy: -267.457934 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -61.159 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -69.495 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: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -952.644055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.644055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.644055 (E_RNA) where: Base-Base interactions energy: -560.376 where: short stacking energy: -247.489 Base-Backbone interact. energy: -1.556 local terms energy: -246.711851 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -69.693 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: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -938.545831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.545831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.945831 (E_RNA) where: Base-Base interactions energy: -522.711 where: short stacking energy: -205.130 Base-Backbone interact. energy: -1.876 local terms energy: -275.358651 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -74.858 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: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -899.931114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.931114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.731114 (E_RNA) where: Base-Base interactions energy: -538.694 where: short stacking energy: -209.237 Base-Backbone interact. energy: -1.149 local terms energy: -217.887607 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -52.376 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: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -837.201397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.201397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.201397 (E_RNA) where: Base-Base interactions energy: -472.986 where: short stacking energy: -191.322 Base-Backbone interact. energy: -0.837 local terms energy: -219.378083 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -50.030 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: 165 Temperature: 1.250000 Total energy: -819.802294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.802294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.802294 (E_RNA) where: Base-Base interactions energy: -462.734 where: short stacking energy: -174.229 Base-Backbone interact. energy: -1.534 local terms energy: -220.534534 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -45.521 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: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -804.581750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.581750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.381750 (E_RNA) where: Base-Base interactions energy: -469.776 where: short stacking energy: -183.283 Base-Backbone interact. energy: 3.434 local terms energy: -196.039932 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -38.397 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: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -628.568364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.568364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.368364 (E_RNA) where: Base-Base interactions energy: -362.724 where: short stacking energy: -141.554 Base-Backbone interact. energy: -2.013 local terms energy: -157.630664 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -18.184 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: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1074.602878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.602878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.602878 (E_RNA) where: Base-Base interactions energy: -641.182 where: short stacking energy: -275.675 Base-Backbone interact. energy: -1.596 local terms energy: -287.824471 where: bonds (distance) C4'-P energy: -55.211 bonds (distance) P-C4' energy: -58.541 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -76.819 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: 166 Temperature: 0.950000 Total energy: -1060.946254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.946254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.946254 (E_RNA) where: Base-Base interactions energy: -619.249 where: short stacking energy: -268.127 Base-Backbone interact. energy: -0.717 local terms energy: -296.981022 where: bonds (distance) C4'-P energy: -60.199 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -77.027 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: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -959.722551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.722551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.722551 (E_RNA) where: Base-Base interactions energy: -555.094 where: short stacking energy: -234.609 Base-Backbone interact. energy: -0.751 local terms energy: -259.877202 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -71.851 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: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -968.060502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.060502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.060502 (E_RNA) where: Base-Base interactions energy: -566.993 where: short stacking energy: -231.486 Base-Backbone interact. energy: -0.768 local terms energy: -256.298749 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -58.580 flat angles C4'-P-C4' energy: -59.476 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -65.216 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: 166 Temperature: 1.100000 Total energy: -946.451404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.451404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.051404 (E_RNA) where: Base-Base interactions energy: -553.068 where: short stacking energy: -220.354 Base-Backbone interact. energy: -1.827 local terms energy: -251.156300 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -58.650 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: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -916.546859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.546859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.346859 (E_RNA) where: Base-Base interactions energy: -533.565 where: short stacking energy: -222.305 Base-Backbone interact. energy: -0.938 local terms energy: -239.844567 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -58.768 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: 166 Temperature: 1.200000 Total energy: -841.849459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.849459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.649459 (E_RNA) where: Base-Base interactions energy: -450.188 where: short stacking energy: -192.874 Base-Backbone interact. energy: 1.947 local terms energy: -251.408049 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -55.834 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: 166 Temperature: 1.250000 Total energy: -807.253381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.253381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.053381 (E_RNA) where: Base-Base interactions energy: -467.211 where: short stacking energy: -194.523 Base-Backbone interact. energy: -0.902 local terms energy: -205.940686 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -46.719 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: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -803.262809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.262809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.262809 (E_RNA) where: Base-Base interactions energy: -433.565 where: short stacking energy: -175.374 Base-Backbone interact. energy: -0.182 local terms energy: -225.515770 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -44.686 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: 166 Temperature: 1.350000 Total energy: -630.060151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.060151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.660151 (E_RNA) where: Base-Base interactions energy: -335.553 where: short stacking energy: -137.954 Base-Backbone interact. energy: 1.112 local terms energy: -191.218499 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -51.347 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1060.061786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.061786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.061786 (E_RNA) where: Base-Base interactions energy: -626.487 where: short stacking energy: -248.014 Base-Backbone interact. energy: -0.982 local terms energy: -288.592284 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -56.401 flat angles C4'-P-C4' energy: -65.490 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -74.848 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: 167 Temperature: 0.950000 Total energy: -1033.775636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.775636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.775636 (E_RNA) where: Base-Base interactions energy: -609.408 where: short stacking energy: -265.225 Base-Backbone interact. energy: 0.472 local terms energy: -280.840527 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -60.772 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -76.898 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: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -966.096691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.096691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.096691 (E_RNA) where: Base-Base interactions energy: -549.678 where: short stacking energy: -221.265 Base-Backbone interact. energy: -0.749 local terms energy: -271.669735 where: bonds (distance) C4'-P energy: -56.447 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -44.473 tors. eta vs tors. theta energy: -69.068 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: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -984.015247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.015247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.815247 (E_RNA) where: Base-Base interactions energy: -567.431 where: short stacking energy: -243.288 Base-Backbone interact. energy: -0.941 local terms energy: -273.442757 where: bonds (distance) C4'-P energy: -59.666 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -74.035 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: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -966.809878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.809878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.609878 (E_RNA) where: Base-Base interactions energy: -568.805 where: short stacking energy: -232.557 Base-Backbone interact. energy: 0.020 local terms energy: -255.825418 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -58.508 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -55.632 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: 167 Temperature: 1.150000 Total energy: -915.387068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.387068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.987068 (E_RNA) where: Base-Base interactions energy: -545.030 where: short stacking energy: -216.531 Base-Backbone interact. energy: -0.858 local terms energy: -229.098358 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -61.654 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: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -840.764796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.764796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.364796 (E_RNA) where: Base-Base interactions energy: -480.886 where: short stacking energy: -182.649 Base-Backbone interact. energy: 2.082 local terms energy: -221.560958 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -44.162 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: 167 Temperature: 1.250000 Total energy: -838.295585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.295585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.695585 (E_RNA) where: Base-Base interactions energy: -473.865 where: short stacking energy: -180.704 Base-Backbone interact. energy: -0.412 local terms energy: -225.418540 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -49.256 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: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -817.556519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.556519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.956519 (E_RNA) where: Base-Base interactions energy: -471.470 where: short stacking energy: -190.645 Base-Backbone interact. energy: 1.778 local terms energy: -209.264688 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -48.110 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: 167 Temperature: 1.350000 Total energy: -651.830662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.830662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.430662 (E_RNA) where: Base-Base interactions energy: -351.153 where: short stacking energy: -152.630 Base-Backbone interact. energy: 0.251 local terms energy: -196.528271 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1051.956320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.956320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.756320 (E_RNA) where: Base-Base interactions energy: -624.062 where: short stacking energy: -277.039 Base-Backbone interact. energy: -0.872 local terms energy: -284.822211 where: bonds (distance) C4'-P energy: -55.947 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -42.330 tors. eta vs tors. theta energy: -81.017 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: 168 Temperature: 0.950000 Total energy: -1032.872510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.872510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.472510 (E_RNA) where: Base-Base interactions energy: -591.681 where: short stacking energy: -257.209 Base-Backbone interact. energy: -1.644 local terms energy: -299.146684 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -60.243 flat angles C4'-P-C4' energy: -66.470 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -79.785 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: 168 Temperature: 1.000000 Total energy: -1003.378023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.378023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.378023 (E_RNA) where: Base-Base interactions energy: -582.208 where: short stacking energy: -252.028 Base-Backbone interact. energy: -1.532 local terms energy: -275.637265 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -55.439 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -72.385 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: 168 Temperature: 1.050000 Total energy: -927.535594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.535594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.535594 (E_RNA) where: Base-Base interactions energy: -535.482 where: short stacking energy: -212.010 Base-Backbone interact. energy: -2.628 local terms energy: -245.425667 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -60.350 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: 168 Temperature: 1.100000 Total energy: -969.234055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.234055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.434055 (E_RNA) where: Base-Base interactions energy: -582.149 where: short stacking energy: -231.217 Base-Backbone interact. energy: -0.313 local terms energy: -249.972068 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -67.573 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: 168 Temperature: 1.150000 Total energy: -904.425068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.425068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.425068 (E_RNA) where: Base-Base interactions energy: -528.010 where: short stacking energy: -210.990 Base-Backbone interact. energy: -1.030 local terms energy: -231.384318 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -59.170 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: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -872.382039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.382039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.982039 (E_RNA) where: Base-Base interactions energy: -518.663 where: short stacking energy: -209.818 Base-Backbone interact. energy: -1.035 local terms energy: -212.283917 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -53.369 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: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -803.006987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.006987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.006987 (E_RNA) where: Base-Base interactions energy: -455.523 where: short stacking energy: -177.264 Base-Backbone interact. energy: -0.724 local terms energy: -202.760416 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -37.877 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: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -823.358533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.358533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.358533 (E_RNA) where: Base-Base interactions energy: -464.630 where: short stacking energy: -173.550 Base-Backbone interact. energy: -0.260 local terms energy: -214.468621 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -43.831 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: 168 Temperature: 1.350000 Total energy: -707.598859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.598859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.598859 (E_RNA) where: Base-Base interactions energy: -379.576 where: short stacking energy: -140.095 Base-Backbone interact. energy: 0.881 local terms energy: -184.904389 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -28.296 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: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1069.277406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.277406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.877406 (E_RNA) where: Base-Base interactions energy: -654.158 where: short stacking energy: -264.418 Base-Backbone interact. energy: 1.897 local terms energy: -276.617013 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -60.062 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -71.669 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: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1021.070556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.070556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.870556 (E_RNA) where: Base-Base interactions energy: -605.518 where: short stacking energy: -251.957 Base-Backbone interact. energy: 0.941 local terms energy: -274.293131 where: bonds (distance) C4'-P energy: -54.523 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -58.925 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -71.070 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: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1001.972137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.972137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.572137 (E_RNA) where: Base-Base interactions energy: -573.721 where: short stacking energy: -258.328 Base-Backbone interact. energy: -1.694 local terms energy: -286.156868 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -73.205 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: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -983.882843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.882843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.682843 (E_RNA) where: Base-Base interactions energy: -596.363 where: short stacking energy: -231.909 Base-Backbone interact. energy: 2.300 local terms energy: -247.620442 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -60.247 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: 169 Temperature: 1.100000 Total energy: -930.256612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.256612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.856612 (E_RNA) where: Base-Base interactions energy: -553.240 where: short stacking energy: -237.786 Base-Backbone interact. energy: 0.748 local terms energy: -237.365175 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -60.658 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: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -892.891140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.891140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.291140 (E_RNA) where: Base-Base interactions energy: -519.642 where: short stacking energy: -201.302 Base-Backbone interact. energy: -1.149 local terms energy: -233.500103 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -876.043093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.043093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.043093 (E_RNA) where: Base-Base interactions energy: -500.600 where: short stacking energy: -203.631 Base-Backbone interact. energy: -1.117 local terms energy: -239.326284 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -55.460 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: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -804.407328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.407328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.207328 (E_RNA) where: Base-Base interactions energy: -445.562 where: short stacking energy: -180.089 Base-Backbone interact. energy: -1.495 local terms energy: -215.149890 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -37.816 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: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -823.966977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.966977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.166977 (E_RNA) where: Base-Base interactions energy: -471.184 where: short stacking energy: -187.565 Base-Backbone interact. energy: -1.506 local terms energy: -214.476841 where: bonds (distance) C4'-P energy: -55.834 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -33.986 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: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -747.539425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.539425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.939425 (E_RNA) where: Base-Base interactions energy: -409.782 where: short stacking energy: -168.196 Base-Backbone interact. energy: 1.719 local terms energy: -200.876561 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -41.103 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: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1076.646748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.646748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.446748 (E_RNA) where: Base-Base interactions energy: -641.552 where: short stacking energy: -254.205 Base-Backbone interact. energy: -0.609 local terms energy: -292.285134 where: bonds (distance) C4'-P energy: -55.827 bonds (distance) P-C4' energy: -56.401 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -46.550 tors. eta vs tors. theta energy: -75.340 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: 170 Temperature: 0.950000 Total energy: -1021.344254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.344254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.144254 (E_RNA) where: Base-Base interactions energy: -604.322 where: short stacking energy: -260.357 Base-Backbone interact. energy: 0.079 local terms energy: -274.901516 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -70.970 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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -995.054741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.054741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.054741 (E_RNA) where: Base-Base interactions energy: -567.285 where: short stacking energy: -252.215 Base-Backbone interact. energy: -0.371 local terms energy: -283.398573 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -67.976 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -81.119 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: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -972.302699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.302699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.102699 (E_RNA) where: Base-Base interactions energy: -573.488 where: short stacking energy: -220.204 Base-Backbone interact. energy: -0.074 local terms energy: -256.540103 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -57.806 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -64.391 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: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -890.622768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.622768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.422768 (E_RNA) where: Base-Base interactions energy: -501.227 where: short stacking energy: -202.753 Base-Backbone interact. energy: 0.543 local terms energy: -247.738458 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -58.764 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: 170 Temperature: 1.150000 Total energy: -919.059861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.059861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.459861 (E_RNA) where: Base-Base interactions energy: -540.392 where: short stacking energy: -208.667 Base-Backbone interact. energy: -1.618 local terms energy: -238.450103 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -60.179 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -860.097164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.097164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.897164 (E_RNA) where: Base-Base interactions energy: -492.881 where: short stacking energy: -206.868 Base-Backbone interact. energy: -0.453 local terms energy: -233.563334 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -55.124 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -773.473522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.473522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.473522 (E_RNA) where: Base-Base interactions energy: -414.755 where: short stacking energy: -166.118 Base-Backbone interact. energy: 0.074 local terms energy: -214.792500 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -39.094 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: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -823.394235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.394235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.194235 (E_RNA) where: Base-Base interactions energy: -468.809 where: short stacking energy: -186.283 Base-Backbone interact. energy: -0.669 local terms energy: -211.716255 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -46.167 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: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -721.101930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.101930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.501930 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -152.686 Base-Backbone interact. energy: -0.300 local terms energy: -186.825572 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -33.906 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: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1079.758438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.758438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.758438 (E_RNA) where: Base-Base interactions energy: -649.637 where: short stacking energy: -260.869 Base-Backbone interact. energy: 0.255 local terms energy: -286.375773 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -55.118 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -45.692 tors. eta vs tors. theta energy: -79.695 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: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1005.968415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.968415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.768415 (E_RNA) where: Base-Base interactions energy: -599.171 where: short stacking energy: -247.056 Base-Backbone interact. energy: -0.355 local terms energy: -264.242473 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -67.919 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -69.884 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: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -997.676116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.676116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.676116 (E_RNA) where: Base-Base interactions energy: -580.281 where: short stacking energy: -256.917 Base-Backbone interact. energy: 0.176 local terms energy: -273.571717 where: bonds (distance) C4'-P energy: -56.275 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -56.795 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -78.779 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: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -960.135099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.135099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.935099 (E_RNA) where: Base-Base interactions energy: -556.080 where: short stacking energy: -216.594 Base-Backbone interact. energy: -1.387 local terms energy: -260.467775 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -45.828 tors. eta vs tors. theta energy: -57.756 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: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -883.061894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.061894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.061894 (E_RNA) where: Base-Base interactions energy: -490.027 where: short stacking energy: -203.515 Base-Backbone interact. energy: -1.315 local terms energy: -247.719937 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -52.384 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: 171 Temperature: 1.150000 Total energy: -935.851428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.851428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.651428 (E_RNA) where: Base-Base interactions energy: -554.734 where: short stacking energy: -214.828 Base-Backbone interact. energy: -1.261 local terms energy: -237.656280 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -57.382 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -55.669 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: 171 Temperature: 1.200000 Total energy: -905.745376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.745376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.545376 (E_RNA) where: Base-Base interactions energy: -516.905 where: short stacking energy: -215.044 Base-Backbone interact. energy: -0.924 local terms energy: -245.717044 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -59.258 flat angles P-C4'-P energy: -42.263 tors. eta vs tors. theta energy: -56.995 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: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -853.783638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.783638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.383638 (E_RNA) where: Base-Base interactions energy: -482.356 where: short stacking energy: -194.891 Base-Backbone interact. energy: -0.957 local terms energy: -230.070887 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -47.514 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: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -769.378770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.378770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.378770 (E_RNA) where: Base-Base interactions energy: -442.273 where: short stacking energy: -178.935 Base-Backbone interact. energy: 1.075 local terms energy: -193.180600 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -33.494 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: 171 Temperature: 1.350000 Total energy: -785.108179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.108179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.908179 (E_RNA) where: Base-Base interactions energy: -444.540 where: short stacking energy: -186.338 Base-Backbone interact. energy: 1.098 local terms energy: -199.466709 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -41.879 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: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1070.308053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.308053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.308053 (E_RNA) where: Base-Base interactions energy: -632.984 where: short stacking energy: -258.801 Base-Backbone interact. energy: 0.404 local terms energy: -293.728292 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -64.251 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -77.819 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1011.030371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.030371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.630371 (E_RNA) where: Base-Base interactions energy: -591.441 where: short stacking energy: -243.708 Base-Backbone interact. energy: -0.825 local terms energy: -278.364350 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -56.891 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -68.687 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: 172 Temperature: 1.000000 Total energy: -995.108027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.108027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.108027 (E_RNA) where: Base-Base interactions energy: -584.177 where: short stacking energy: -229.702 Base-Backbone interact. energy: 1.125 local terms energy: -268.056830 where: bonds (distance) C4'-P energy: -56.993 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -61.609 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -59.882 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: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -977.349824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.349824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.149824 (E_RNA) where: Base-Base interactions energy: -564.211 where: short stacking energy: -239.215 Base-Backbone interact. energy: -0.550 local terms energy: -270.388487 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -71.018 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: 172 Temperature: 1.100000 Total energy: -960.757149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.757149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.557149 (E_RNA) where: Base-Base interactions energy: -553.650 where: short stacking energy: -240.111 Base-Backbone interact. energy: -0.584 local terms energy: -264.322732 where: bonds (distance) C4'-P energy: -53.508 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -61.627 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -64.774 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: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -881.927255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.927255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.727255 (E_RNA) where: Base-Base interactions energy: -503.094 where: short stacking energy: -208.523 Base-Backbone interact. energy: -1.067 local terms energy: -235.567090 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -59.111 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: 172 Temperature: 1.200000 Total energy: -889.953220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.953220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.553220 (E_RNA) where: Base-Base interactions energy: -533.405 where: short stacking energy: -222.722 Base-Backbone interact. energy: -0.693 local terms energy: -215.455381 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -60.753 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: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -829.569248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.569248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.569248 (E_RNA) where: Base-Base interactions energy: -463.136 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.561 local terms energy: -221.871995 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -44.297 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: 172 Temperature: 1.300000 Total energy: -782.525816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.525816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.125816 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -174.575 Base-Backbone interact. energy: 0.669 local terms energy: -212.629208 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -37.251 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: 172 Temperature: 1.350000 Total energy: -764.572648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.572648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.172648 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -161.359 Base-Backbone interact. energy: 1.471 local terms energy: -201.235539 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -38.632 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: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1070.584010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.584010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.584010 (E_RNA) where: Base-Base interactions energy: -640.571 where: short stacking energy: -278.696 Base-Backbone interact. energy: -0.575 local terms energy: -285.438049 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -84.045 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: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1039.282993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.282993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.282993 (E_RNA) where: Base-Base interactions energy: -610.296 where: short stacking energy: -255.436 Base-Backbone interact. energy: -2.064 local terms energy: -282.923322 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -67.969 flat angles P-C4'-P energy: -45.651 tors. eta vs tors. theta energy: -67.573 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: 173 Temperature: 1.000000 Total energy: -993.847094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.847094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.847094 (E_RNA) where: Base-Base interactions energy: -580.687 where: short stacking energy: -247.174 Base-Backbone interact. energy: 3.164 local terms energy: -272.323545 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -73.523 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: 173 Temperature: 1.050000 Total energy: -958.602349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.602349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.402349 (E_RNA) where: Base-Base interactions energy: -562.144 where: short stacking energy: -233.599 Base-Backbone interact. energy: -0.303 local terms energy: -253.955618 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -64.970 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: 173 Temperature: 1.100000 Total energy: -936.781297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.781297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.781297 (E_RNA) where: Base-Base interactions energy: -542.405 where: short stacking energy: -225.311 Base-Backbone interact. energy: -0.562 local terms energy: -249.813833 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -58.638 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: 173 Temperature: 1.150000 Total energy: -930.221892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.221892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.021892 (E_RNA) where: Base-Base interactions energy: -549.319 where: short stacking energy: -239.889 Base-Backbone interact. energy: -0.440 local terms energy: -238.262973 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -58.773 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: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -837.142928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.142928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.342928 (E_RNA) where: Base-Base interactions energy: -466.424 where: short stacking energy: -194.535 Base-Backbone interact. energy: -0.793 local terms energy: -233.125537 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -56.542 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -44.837 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: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -834.588347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.588347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.388347 (E_RNA) where: Base-Base interactions energy: -471.890 where: short stacking energy: -201.111 Base-Backbone interact. energy: -2.245 local terms energy: -218.252773 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -53.199 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: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -811.788693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.788693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.788693 (E_RNA) where: Base-Base interactions energy: -457.223 where: short stacking energy: -166.660 Base-Backbone interact. energy: 0.952 local terms energy: -211.517828 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -40.945 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: 173 Temperature: 1.350000 Total energy: -760.419636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.419636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.219636 (E_RNA) where: Base-Base interactions energy: -402.431 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.960 local terms energy: -214.828373 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -46.462 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: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1055.515715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.515715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.115715 (E_RNA) where: Base-Base interactions energy: -615.855 where: short stacking energy: -256.287 Base-Backbone interact. energy: -0.423 local terms energy: -298.838222 where: bonds (distance) C4'-P energy: -56.948 bonds (distance) P-C4' energy: -60.903 flat angles C4'-P-C4' energy: -67.823 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -76.600 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: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1057.095132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.095132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.095132 (E_RNA) where: Base-Base interactions energy: -624.148 where: short stacking energy: -271.092 Base-Backbone interact. energy: 0.486 local terms energy: -289.433089 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -60.040 flat angles P-C4'-P energy: -49.014 tors. eta vs tors. theta energy: -75.433 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: 174 Temperature: 1.000000 Total energy: -988.670825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.670825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.470825 (E_RNA) where: Base-Base interactions energy: -576.773 where: short stacking energy: -229.438 Base-Backbone interact. energy: -1.014 local terms energy: -268.684335 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -70.439 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: 174 Temperature: 1.050000 Total energy: -993.818423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.818423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.818423 (E_RNA) where: Base-Base interactions energy: -578.956 where: short stacking energy: -255.772 Base-Backbone interact. energy: -0.257 local terms energy: -270.604494 where: bonds (distance) C4'-P energy: -52.632 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -73.843 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: 174 Temperature: 1.100000 Total energy: -945.271302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.271302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.271302 (E_RNA) where: Base-Base interactions energy: -552.044 where: short stacking energy: -226.912 Base-Backbone interact. energy: -1.284 local terms energy: -247.942787 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -65.307 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: 174 Temperature: 1.150000 Total energy: -919.550933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.550933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.550933 (E_RNA) where: Base-Base interactions energy: -524.761 where: short stacking energy: -233.780 Base-Backbone interact. energy: -0.883 local terms energy: -249.906828 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -68.305 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: 174 Temperature: 1.200000 Total energy: -869.615016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.615016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.015016 (E_RNA) where: Base-Base interactions energy: -471.136 where: short stacking energy: -178.895 Base-Backbone interact. energy: 0.245 local terms energy: -260.124711 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -43.492 tors. eta vs tors. theta energy: -55.435 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: 174 Temperature: 1.250000 Total energy: -817.033359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.033359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.233359 (E_RNA) where: Base-Base interactions energy: -445.936 where: short stacking energy: -173.957 Base-Backbone interact. energy: -1.534 local terms energy: -232.763387 where: bonds (distance) C4'-P energy: -54.744 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -51.597 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: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -841.610125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.610125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.210125 (E_RNA) where: Base-Base interactions energy: -477.796 where: short stacking energy: -192.656 Base-Backbone interact. energy: -0.217 local terms energy: -223.197602 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -60.036 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: 174 Temperature: 1.350000 Total energy: -789.834036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.834036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.034036 (E_RNA) where: Base-Base interactions energy: -469.341 where: short stacking energy: -186.865 Base-Backbone interact. energy: -0.771 local terms energy: -182.922027 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -40.435 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: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1054.500966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.500966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.500966 (E_RNA) where: Base-Base interactions energy: -602.859 where: short stacking energy: -253.257 Base-Backbone interact. energy: -0.062 local terms energy: -307.579363 where: bonds (distance) C4'-P energy: -58.397 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -69.150 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -80.466 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: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1057.661699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.661699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.661699 (E_RNA) where: Base-Base interactions energy: -628.910 where: short stacking energy: -262.055 Base-Backbone interact. energy: 0.157 local terms energy: -284.908425 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -63.498 flat angles C4'-P-C4' energy: -60.884 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -80.246 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: 175 Temperature: 1.000000 Total energy: -986.833819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.833819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.433819 (E_RNA) where: Base-Base interactions energy: -570.044 where: short stacking energy: -234.149 Base-Backbone interact. energy: -0.673 local terms energy: -275.716769 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -63.456 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -75.218 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: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -985.913017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.913017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.713017 (E_RNA) where: Base-Base interactions energy: -581.976 where: short stacking energy: -253.632 Base-Backbone interact. energy: -1.830 local terms energy: -259.907338 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -76.327 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: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -937.799570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.799570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.599570 (E_RNA) where: Base-Base interactions energy: -531.090 where: short stacking energy: -229.489 Base-Backbone interact. energy: 0.591 local terms energy: -265.100663 where: bonds (distance) C4'-P energy: -58.513 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -72.625 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: 175 Temperature: 1.150000 Total energy: -894.264218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.264218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.064218 (E_RNA) where: Base-Base interactions energy: -526.077 where: short stacking energy: -216.058 Base-Backbone interact. energy: -0.593 local terms energy: -225.394087 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -55.333 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: 175 Temperature: 1.200000 Total energy: -838.788975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.788975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.188975 (E_RNA) where: Base-Base interactions energy: -479.788 where: short stacking energy: -190.119 Base-Backbone interact. energy: -0.297 local terms energy: -220.104182 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -42.128 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: 175 Temperature: 1.250000 Total energy: -818.725003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.725003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.525003 (E_RNA) where: Base-Base interactions energy: -459.092 where: short stacking energy: -172.433 Base-Backbone interact. energy: 1.266 local terms energy: -218.698778 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -48.937 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: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -828.311809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.311809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.111809 (E_RNA) where: Base-Base interactions energy: -469.366 where: short stacking energy: -200.951 Base-Backbone interact. energy: -1.203 local terms energy: -215.542479 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -57.107 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: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -837.421135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.421135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.221135 (E_RNA) where: Base-Base interactions energy: -486.740 where: short stacking energy: -214.299 Base-Backbone interact. energy: -1.191 local terms energy: -207.289383 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -52.157 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: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1061.650344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.650344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.450344 (E_RNA) where: Base-Base interactions energy: -631.412 where: short stacking energy: -266.604 Base-Backbone interact. energy: -1.462 local terms energy: -286.575551 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -58.339 flat angles C4'-P-C4' energy: -59.628 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -77.246 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: 176 Temperature: 0.950000 Total energy: -1040.938317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.938317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.738317 (E_RNA) where: Base-Base interactions energy: -614.675 where: short stacking energy: -253.312 Base-Backbone interact. energy: -0.450 local terms energy: -283.612561 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -78.347 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: 176 Temperature: 1.000000 Total energy: -1002.731215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.731215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.331215 (E_RNA) where: Base-Base interactions energy: -605.991 where: short stacking energy: -262.748 Base-Backbone interact. energy: 0.346 local terms energy: -256.686205 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -58.991 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -79.228 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: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -982.293284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.293284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.093284 (E_RNA) where: Base-Base interactions energy: -571.199 where: short stacking energy: -226.360 Base-Backbone interact. energy: 0.496 local terms energy: -269.390727 where: bonds (distance) C4'-P energy: -57.190 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -63.595 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: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -958.673860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.673860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.473860 (E_RNA) where: Base-Base interactions energy: -562.558 where: short stacking energy: -238.673 Base-Backbone interact. energy: -0.823 local terms energy: -253.093077 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -75.553 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: 176 Temperature: 1.150000 Total energy: -906.798041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.798041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.798041 (E_RNA) where: Base-Base interactions energy: -537.079 where: short stacking energy: -223.731 Base-Backbone interact. energy: 3.478 local terms energy: -229.197351 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -62.066 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: 176 Temperature: 1.200000 Total energy: -823.911677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.911677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.911677 (E_RNA) where: Base-Base interactions energy: -464.673 where: short stacking energy: -192.466 Base-Backbone interact. energy: -0.590 local terms energy: -214.648438 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -44.117 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: 176 Temperature: 1.250000 Total energy: -800.539270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.539270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.139270 (E_RNA) where: Base-Base interactions energy: -462.430 where: short stacking energy: -171.880 Base-Backbone interact. energy: 2.716 local terms energy: -200.425399 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -33.037 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: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -834.695385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.695385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.095385 (E_RNA) where: Base-Base interactions energy: -482.011 where: short stacking energy: -178.516 Base-Backbone interact. energy: -2.350 local terms energy: -211.734719 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -50.699 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: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -822.089189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.089189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.089189 (E_RNA) where: Base-Base interactions energy: -458.809 where: short stacking energy: -185.589 Base-Backbone interact. energy: 1.051 local terms energy: -220.330198 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -51.049 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: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1056.422403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.422403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.222403 (E_RNA) where: Base-Base interactions energy: -633.464 where: short stacking energy: -276.520 Base-Backbone interact. energy: -0.660 local terms energy: -280.098584 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -55.710 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -79.693 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: 177 Temperature: 0.950000 Total energy: -1030.313796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.313796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.113796 (E_RNA) where: Base-Base interactions energy: -605.801 where: short stacking energy: -248.787 Base-Backbone interact. energy: -0.588 local terms energy: -281.725482 where: bonds (distance) C4'-P energy: -59.245 bonds (distance) P-C4' energy: -62.470 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -71.180 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: 177 Temperature: 1.000000 Total energy: -1008.532403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.532403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.332403 (E_RNA) where: Base-Base interactions energy: -588.009 where: short stacking energy: -230.186 Base-Backbone interact. energy: -0.428 local terms energy: -277.896037 where: bonds (distance) C4'-P energy: -61.600 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -67.681 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: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -979.827955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.827955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.827955 (E_RNA) where: Base-Base interactions energy: -568.397 where: short stacking energy: -249.151 Base-Backbone interact. energy: -1.076 local terms energy: -266.355017 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -62.659 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -77.120 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: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -934.979678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.979678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.979678 (E_RNA) where: Base-Base interactions energy: -547.834 where: short stacking energy: -216.477 Base-Backbone interact. energy: -0.622 local terms energy: -242.523696 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -59.851 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: 177 Temperature: 1.150000 Total energy: -918.863378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.863378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.463378 (E_RNA) where: Base-Base interactions energy: -533.337 where: short stacking energy: -220.670 Base-Backbone interact. energy: -1.546 local terms energy: -243.580022 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -61.994 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: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -827.534012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.534012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.934012 (E_RNA) where: Base-Base interactions energy: -457.842 where: short stacking energy: -196.970 Base-Backbone interact. energy: -1.065 local terms energy: -230.027345 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -850.747675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.747675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.547675 (E_RNA) where: Base-Base interactions energy: -485.846 where: short stacking energy: -216.936 Base-Backbone interact. energy: 0.135 local terms energy: -222.836439 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -56.520 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: 177 Temperature: 1.300000 Total energy: -777.260025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.260025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.860025 (E_RNA) where: Base-Base interactions energy: -443.243 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.207 local terms energy: -193.409682 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -34.966 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: 177 Temperature: 1.350000 Total energy: -769.056202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.056202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.456202 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -173.870 Base-Backbone interact. energy: -0.755 local terms energy: -195.248963 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -51.643 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: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1060.959651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.959651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.959651 (E_RNA) where: Base-Base interactions energy: -626.062 where: short stacking energy: -270.492 Base-Backbone interact. energy: 1.519 local terms energy: -292.416924 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -57.626 flat angles C4'-P-C4' energy: -60.787 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -83.766 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: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1019.041548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.041548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.041548 (E_RNA) where: Base-Base interactions energy: -608.110 where: short stacking energy: -246.142 Base-Backbone interact. energy: -0.055 local terms energy: -266.876664 where: bonds (distance) C4'-P energy: -53.396 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -68.830 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: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1014.210768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.210768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.210768 (E_RNA) where: Base-Base interactions energy: -593.305 where: short stacking energy: -239.400 Base-Backbone interact. energy: -1.580 local terms energy: -275.325643 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -56.435 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -46.950 tors. eta vs tors. theta energy: -67.566 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: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -983.683245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.683245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.483245 (E_RNA) where: Base-Base interactions energy: -571.112 where: short stacking energy: -240.581 Base-Backbone interact. energy: -0.434 local terms energy: -269.937306 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -62.328 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -69.926 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: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -942.612670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.612670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.612670 (E_RNA) where: Base-Base interactions energy: -549.054 where: short stacking energy: -227.772 Base-Backbone interact. energy: -1.369 local terms energy: -257.189820 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -69.099 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: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -892.853405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.853405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.453405 (E_RNA) where: Base-Base interactions energy: -526.209 where: short stacking energy: -220.887 Base-Backbone interact. energy: 3.569 local terms energy: -229.812814 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -47.349 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: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -827.278249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.278249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.678249 (E_RNA) where: Base-Base interactions energy: -470.297 where: short stacking energy: -200.200 Base-Backbone interact. energy: -1.000 local terms energy: -217.380946 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -54.509 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -841.845477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.845477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.245477 (E_RNA) where: Base-Base interactions energy: -476.343 where: short stacking energy: -199.192 Base-Backbone interact. energy: -1.527 local terms energy: -225.375801 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -56.069 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -812.391365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.391365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.391365 (E_RNA) where: Base-Base interactions energy: -456.884 where: short stacking energy: -196.797 Base-Backbone interact. energy: -0.892 local terms energy: -219.615608 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -50.237 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: 178 Temperature: 1.350000 Total energy: -728.146208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.146208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.146208 (E_RNA) where: Base-Base interactions energy: -410.713 where: short stacking energy: -163.155 Base-Backbone interact. energy: 3.453 local terms energy: -176.886787 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -28.478 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: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1078.040937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.040937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.440937 (E_RNA) where: Base-Base interactions energy: -655.039 where: short stacking energy: -274.507 Base-Backbone interact. energy: -0.212 local terms energy: -284.190421 where: bonds (distance) C4'-P energy: -56.465 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -82.110 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: 179 Temperature: 0.950000 Total energy: -1016.352026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.352026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.152026 (E_RNA) where: Base-Base interactions energy: -586.721 where: short stacking energy: -248.547 Base-Backbone interact. energy: -0.752 local terms energy: -286.678767 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -59.141 flat angles C4'-P-C4' energy: -63.775 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -79.028 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: 179 Temperature: 1.000000 Total energy: -1033.265821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.265821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.065821 (E_RNA) where: Base-Base interactions energy: -622.783 where: short stacking energy: -263.199 Base-Backbone interact. energy: -0.887 local terms energy: -267.396721 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -73.587 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: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -992.148485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.148485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.748485 (E_RNA) where: Base-Base interactions energy: -580.159 where: short stacking energy: -254.422 Base-Backbone interact. energy: -2.351 local terms energy: -269.238735 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -62.275 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -70.641 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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -955.106600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.106600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.706600 (E_RNA) where: Base-Base interactions energy: -552.373 where: short stacking energy: -232.789 Base-Backbone interact. energy: -1.125 local terms energy: -261.208774 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -63.552 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: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -920.200649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.200649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.000649 (E_RNA) where: Base-Base interactions energy: -524.444 where: short stacking energy: -222.565 Base-Backbone interact. energy: -0.151 local terms energy: -253.405202 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -61.455 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: 179 Temperature: 1.200000 Total energy: -811.012795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.012795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.012795 (E_RNA) where: Base-Base interactions energy: -452.799 where: short stacking energy: -198.758 Base-Backbone interact. energy: -1.402 local terms energy: -221.811683 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -52.615 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: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -845.271518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.271518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.271518 (E_RNA) where: Base-Base interactions energy: -493.045 where: short stacking energy: -201.400 Base-Backbone interact. energy: -0.265 local terms energy: -207.961152 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -48.434 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: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -795.044290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.044290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.844290 (E_RNA) where: Base-Base interactions energy: -441.344 where: short stacking energy: -191.512 Base-Backbone interact. energy: -0.145 local terms energy: -211.355560 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -46.246 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: 179 Temperature: 1.350000 Total energy: -791.182299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.182299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.582299 (E_RNA) where: Base-Base interactions energy: -463.005 where: short stacking energy: -180.614 Base-Backbone interact. energy: 0.676 local terms energy: -190.253622 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -47.850 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: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1047.786383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.786383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.786383 (E_RNA) where: Base-Base interactions energy: -626.359 where: short stacking energy: -257.335 Base-Backbone interact. energy: -1.792 local terms energy: -275.635830 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -59.055 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -79.257 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: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1055.540045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.540045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.540045 (E_RNA) where: Base-Base interactions energy: -643.833 where: short stacking energy: -265.490 Base-Backbone interact. energy: -0.466 local terms energy: -267.240260 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -78.251 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: 180 Temperature: 1.000000 Total energy: -991.109349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.109349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.109349 (E_RNA) where: Base-Base interactions energy: -596.568 where: short stacking energy: -258.685 Base-Backbone interact. energy: 1.470 local terms energy: -252.011880 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -69.427 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: 180 Temperature: 1.050000 Total energy: -997.920160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.920160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.320160 (E_RNA) where: Base-Base interactions energy: -599.731 where: short stacking energy: -239.088 Base-Backbone interact. energy: -0.816 local terms energy: -258.772893 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -73.595 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: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -960.024872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.024872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.624872 (E_RNA) where: Base-Base interactions energy: -574.101 where: short stacking energy: -233.349 Base-Backbone interact. energy: 3.173 local terms energy: -248.696604 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -62.372 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: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -928.977072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.977072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.577072 (E_RNA) where: Base-Base interactions energy: -542.940 where: short stacking energy: -227.047 Base-Backbone interact. energy: -0.080 local terms energy: -245.556922 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -57.656 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -64.380 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: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -827.582634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.582634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.982634 (E_RNA) where: Base-Base interactions energy: -457.397 where: short stacking energy: -190.556 Base-Backbone interact. energy: -1.590 local terms energy: -229.996553 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -59.014 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: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -810.281873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.281873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.881873 (E_RNA) where: Base-Base interactions energy: -454.229 where: short stacking energy: -192.842 Base-Backbone interact. energy: -0.908 local terms energy: -214.744423 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -45.326 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: 180 Temperature: 1.300000 Total energy: -840.160966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.160966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.760966 (E_RNA) where: Base-Base interactions energy: -479.472 where: short stacking energy: -202.318 Base-Backbone interact. energy: -0.414 local terms energy: -228.874981 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -49.043 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: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -785.394126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.394126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.994126 (E_RNA) where: Base-Base interactions energy: -430.548 where: short stacking energy: -178.673 Base-Backbone interact. energy: 0.710 local terms energy: -215.156014 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -55.116 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: 181 Temperature: 0.900000 Total energy: -1063.672234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.672234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.672234 (E_RNA) where: Base-Base interactions energy: -639.829 where: short stacking energy: -269.788 Base-Backbone interact. energy: -0.612 local terms energy: -279.231234 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -64.036 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -77.383 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: 181 Temperature: 0.950000 Total energy: -1018.090475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.090475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.690475 (E_RNA) where: Base-Base interactions energy: -590.901 where: short stacking energy: -252.718 Base-Backbone interact. energy: -0.219 local terms energy: -286.570310 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -44.514 tors. eta vs tors. theta energy: -77.567 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: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1022.872249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.872249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.672249 (E_RNA) where: Base-Base interactions energy: -608.700 where: short stacking energy: -240.169 Base-Backbone interact. energy: -0.183 local terms energy: -271.788411 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -60.254 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -67.243 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: 181 Temperature: 1.050000 Total energy: -983.124883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.124883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.924883 (E_RNA) where: Base-Base interactions energy: -594.724 where: short stacking energy: -263.037 Base-Backbone interact. energy: -0.438 local terms energy: -245.762631 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -76.873 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: 181 Temperature: 1.100000 Total energy: -967.854712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.854712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.654712 (E_RNA) where: Base-Base interactions energy: -563.382 where: short stacking energy: -229.435 Base-Backbone interact. energy: -0.422 local terms energy: -261.850793 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -68.737 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: 181 Temperature: 1.150000 Total energy: -949.905445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.905445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.905445 (E_RNA) where: Base-Base interactions energy: -556.518 where: short stacking energy: -225.312 Base-Backbone interact. energy: 1.218 local terms energy: -250.605884 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -61.763 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: 181 Temperature: 1.200000 Total energy: -824.643524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.643524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.243524 (E_RNA) where: Base-Base interactions energy: -461.048 where: short stacking energy: -192.171 Base-Backbone interact. energy: -0.729 local terms energy: -222.466223 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -45.160 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: 181 Temperature: 1.250000 Total energy: -842.497387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.497387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.497387 (E_RNA) where: Base-Base interactions energy: -485.433 where: short stacking energy: -201.778 Base-Backbone interact. energy: 0.107 local terms energy: -222.171333 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -58.166 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: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -777.437724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.437724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.837724 (E_RNA) where: Base-Base interactions energy: -415.861 where: short stacking energy: -161.518 Base-Backbone interact. energy: 0.597 local terms energy: -223.573897 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -40.225 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: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -744.270692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.270692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.270692 (E_RNA) where: Base-Base interactions energy: -402.327 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.859 local terms energy: -206.084832 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -36.706 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: 182 Temperature: 0.900000 Total energy: -1063.829300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.829300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.829300 (E_RNA) where: Base-Base interactions energy: -617.110 where: short stacking energy: -264.528 Base-Backbone interact. energy: -1.545 local terms energy: -301.174171 where: bonds (distance) C4'-P energy: -57.552 bonds (distance) P-C4' energy: -61.807 flat angles C4'-P-C4' energy: -64.983 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -77.604 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: 182 Temperature: 0.950000 Total energy: -998.340912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.340912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.140912 (E_RNA) where: Base-Base interactions energy: -596.922 where: short stacking energy: -253.609 Base-Backbone interact. energy: -0.773 local terms energy: -258.446076 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -69.189 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: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1011.949128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.949128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.749128 (E_RNA) where: Base-Base interactions energy: -602.923 where: short stacking energy: -255.325 Base-Backbone interact. energy: -1.662 local terms energy: -265.163790 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -59.331 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -72.297 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: 182 Temperature: 1.050000 Total energy: -993.712951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.712951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.512951 (E_RNA) where: Base-Base interactions energy: -583.411 where: short stacking energy: -252.717 Base-Backbone interact. energy: -0.562 local terms energy: -267.539736 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -55.183 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -72.365 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: 182 Temperature: 1.100000 Total energy: -969.430251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.430251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.230251 (E_RNA) where: Base-Base interactions energy: -573.720 where: short stacking energy: -233.795 Base-Backbone interact. energy: -0.435 local terms energy: -253.075334 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -63.772 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: 182 Temperature: 1.150000 Total energy: -904.974862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.974862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.974862 (E_RNA) where: Base-Base interactions energy: -519.316 where: short stacking energy: -222.506 Base-Backbone interact. energy: 0.429 local terms energy: -251.088273 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -60.173 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: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -863.443547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.443547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.843547 (E_RNA) where: Base-Base interactions energy: -486.366 where: short stacking energy: -201.775 Base-Backbone interact. energy: -0.928 local terms energy: -237.550227 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -59.072 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -810.632227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.632227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.232227 (E_RNA) where: Base-Base interactions energy: -446.552 where: short stacking energy: -181.455 Base-Backbone interact. energy: -0.901 local terms energy: -222.778978 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -47.433 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: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -795.397215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.397215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.397215 (E_RNA) where: Base-Base interactions energy: -435.140 where: short stacking energy: -177.437 Base-Backbone interact. energy: -0.348 local terms energy: -215.909131 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -46.916 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: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -769.646270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.646270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.046270 (E_RNA) where: Base-Base interactions energy: -429.337 where: short stacking energy: -169.473 Base-Backbone interact. energy: 1.260 local terms energy: -202.969427 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -45.780 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: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1062.719744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.719744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.719744 (E_RNA) where: Base-Base interactions energy: -627.883 where: short stacking energy: -265.764 Base-Backbone interact. energy: -1.031 local terms energy: -289.805698 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -59.515 flat angles C4'-P-C4' energy: -59.288 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -81.166 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: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1020.504804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.504804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.504804 (E_RNA) where: Base-Base interactions energy: -611.989 where: short stacking energy: -256.022 Base-Backbone interact. energy: -1.887 local terms energy: -262.629002 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -69.680 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: 183 Temperature: 1.000000 Total energy: -988.907736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.907736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.507736 (E_RNA) where: Base-Base interactions energy: -586.992 where: short stacking energy: -249.485 Base-Backbone interact. energy: -1.681 local terms energy: -259.834880 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -43.141 tors. eta vs tors. theta energy: -72.555 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: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -992.981798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.981798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.981798 (E_RNA) where: Base-Base interactions energy: -559.459 where: short stacking energy: -241.280 Base-Backbone interact. energy: -1.511 local terms energy: -288.011505 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -63.040 flat angles C4'-P-C4' energy: -65.068 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -73.904 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: 183 Temperature: 1.100000 Total energy: -960.503096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.503096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.303096 (E_RNA) where: Base-Base interactions energy: -549.718 where: short stacking energy: -215.692 Base-Backbone interact. energy: -1.700 local terms energy: -266.885659 where: bonds (distance) C4'-P energy: -57.723 bonds (distance) P-C4' energy: -58.184 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -63.552 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: 183 Temperature: 1.150000 Total energy: -906.350069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.350069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.150069 (E_RNA) where: Base-Base interactions energy: -521.641 where: short stacking energy: -222.205 Base-Backbone interact. energy: 1.756 local terms energy: -244.265881 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -73.309 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: 183 Temperature: 1.200000 Total energy: -864.739907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.739907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.539906 (E_RNA) where: Base-Base interactions energy: -504.151 where: short stacking energy: -212.076 Base-Backbone interact. energy: -0.320 local terms energy: -218.069350 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -55.105 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: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -848.070290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.070290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.670290 (E_RNA) where: Base-Base interactions energy: -473.941 where: short stacking energy: -200.304 Base-Backbone interact. energy: -0.508 local terms energy: -233.221271 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -47.352 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: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -814.153233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.153233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.953233 (E_RNA) where: Base-Base interactions energy: -470.677 where: short stacking energy: -191.669 Base-Backbone interact. energy: -1.015 local terms energy: -200.261148 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -43.622 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: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -762.232148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.232148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.832148 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -159.810 Base-Backbone interact. energy: -1.194 local terms energy: -190.878901 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -31.141 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: 184 Temperature: 0.900000 Total energy: -1069.121370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.121370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.121370 (E_RNA) where: Base-Base interactions energy: -630.647 where: short stacking energy: -271.370 Base-Backbone interact. energy: -0.490 local terms energy: -293.984089 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -46.930 tors. eta vs tors. theta energy: -81.165 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: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1040.575887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.575887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.375887 (E_RNA) where: Base-Base interactions energy: -606.097 where: short stacking energy: -255.660 Base-Backbone interact. energy: -1.604 local terms energy: -290.674417 where: bonds (distance) C4'-P energy: -63.726 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -75.148 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: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -999.507180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.507180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.907180 (E_RNA) where: Base-Base interactions energy: -594.389 where: short stacking energy: -247.689 Base-Backbone interact. energy: -1.062 local terms energy: -265.456353 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -57.389 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -75.147 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: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -987.611419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.611419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.211419 (E_RNA) where: Base-Base interactions energy: -586.702 where: short stacking energy: -243.258 Base-Backbone interact. energy: -0.920 local terms energy: -259.588766 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -43.472 tors. eta vs tors. theta energy: -71.691 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: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -969.312294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.312294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.312294 (E_RNA) where: Base-Base interactions energy: -571.675 where: short stacking energy: -233.757 Base-Backbone interact. energy: -2.341 local terms energy: -251.296280 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -65.494 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: 184 Temperature: 1.150000 Total energy: -909.109825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.109825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.709825 (E_RNA) where: Base-Base interactions energy: -534.350 where: short stacking energy: -210.650 Base-Backbone interact. energy: 4.751 local terms energy: -239.110528 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -54.598 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -56.910 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: 184 Temperature: 1.200000 Total energy: -846.330743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.330743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.130743 (E_RNA) where: Base-Base interactions energy: -468.579 where: short stacking energy: -186.094 Base-Backbone interact. energy: 3.337 local terms energy: -238.888735 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -47.987 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: -863.513265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.513265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.513265 (E_RNA) where: Base-Base interactions energy: -510.622 where: short stacking energy: -205.973 Base-Backbone interact. energy: 0.176 local terms energy: -209.067156 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -58.613 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: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -765.231521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.231521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.631521 (E_RNA) where: Base-Base interactions energy: -419.674 where: short stacking energy: -176.084 Base-Backbone interact. energy: -1.599 local terms energy: -205.358806 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -38.913 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: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -781.135537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.135537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.735537 (E_RNA) where: Base-Base interactions energy: -413.532 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.978 local terms energy: -226.225519 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -49.419 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: 185 Temperature: 0.900000 Total energy: -1072.409297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.409297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.009297 (E_RNA) where: Base-Base interactions energy: -641.894 where: short stacking energy: -276.760 Base-Backbone interact. energy: 1.357 local terms energy: -291.472334 where: bonds (distance) C4'-P energy: -55.800 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -68.550 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -81.147 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: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1047.430584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.430584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.430584 (E_RNA) where: Base-Base interactions energy: -627.234 where: short stacking energy: -262.198 Base-Backbone interact. energy: 2.350 local terms energy: -278.546990 where: bonds (distance) C4'-P energy: -56.263 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -69.943 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: 185 Temperature: 1.000000 Total energy: -991.889329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.889329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.889329 (E_RNA) where: Base-Base interactions energy: -563.057 where: short stacking energy: -251.196 Base-Backbone interact. energy: -1.181 local terms energy: -283.651468 where: bonds (distance) C4'-P energy: -59.291 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -60.056 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -77.171 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: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -962.010980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.010980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.810980 (E_RNA) where: Base-Base interactions energy: -570.369 where: short stacking energy: -221.075 Base-Backbone interact. energy: -2.117 local terms energy: -247.325338 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -63.865 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: 185 Temperature: 1.100000 Total energy: -952.976522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.976522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.976522 (E_RNA) where: Base-Base interactions energy: -560.732 where: short stacking energy: -231.182 Base-Backbone interact. energy: -0.934 local terms energy: -247.310578 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -56.998 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: 185 Temperature: 1.150000 Total energy: -832.776022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.776022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.576022 (E_RNA) where: Base-Base interactions energy: -457.780 where: short stacking energy: -186.458 Base-Backbone interact. energy: -1.750 local terms energy: -231.045991 where: bonds (distance) C4'-P energy: -53.939 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -50.798 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: 185 Temperature: 1.200000 Total energy: -917.240301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.240301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.240301 (E_RNA) where: Base-Base interactions energy: -521.793 where: short stacking energy: -215.580 Base-Backbone interact. energy: -1.730 local terms energy: -249.716693 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -61.833 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: 185 Temperature: 1.250000 Total energy: -858.465553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.465553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.865553 (E_RNA) where: Base-Base interactions energy: -496.173 where: short stacking energy: -192.419 Base-Backbone interact. energy: -0.935 local terms energy: -222.757531 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -52.116 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: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -761.257192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.257192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.057192 (E_RNA) where: Base-Base interactions energy: -434.834 where: short stacking energy: -179.271 Base-Backbone interact. energy: -0.332 local terms energy: -183.890624 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -42.163 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: 185 Temperature: 1.350000 Total energy: -756.861628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.861628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.461628 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -181.498 Base-Backbone interact. energy: -1.093 local terms energy: -186.199434 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -48.960 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: 186 Temperature: 0.900000 Total energy: -1063.810260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.810260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.810260 (E_RNA) where: Base-Base interactions energy: -640.880 where: short stacking energy: -270.141 Base-Backbone interact. energy: 0.626 local terms energy: -279.556167 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -65.442 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -80.272 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: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1055.502785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.502785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.502785 (E_RNA) where: Base-Base interactions energy: -622.542 where: short stacking energy: -258.376 Base-Backbone interact. energy: 1.343 local terms energy: -290.303979 where: bonds (distance) C4'-P energy: -55.260 bonds (distance) P-C4' energy: -59.722 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -43.388 tors. eta vs tors. theta energy: -75.622 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: 186 Temperature: 1.000000 Total energy: -1011.449037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.449037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.449037 (E_RNA) where: Base-Base interactions energy: -594.011 where: short stacking energy: -241.810 Base-Backbone interact. energy: -1.062 local terms energy: -272.375285 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -60.548 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -69.239 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: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -957.782783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.782783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.782783 (E_RNA) where: Base-Base interactions energy: -548.804 where: short stacking energy: -224.207 Base-Backbone interact. energy: 1.955 local terms energy: -266.933734 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -57.389 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -71.481 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: 186 Temperature: 1.100000 Total energy: -975.523164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.523164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.723164 (E_RNA) where: Base-Base interactions energy: -572.821 where: short stacking energy: -216.182 Base-Backbone interact. energy: -0.862 local terms energy: -265.040625 where: bonds (distance) C4'-P energy: -56.817 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -58.724 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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -827.074357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.074357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.474357 (E_RNA) where: Base-Base interactions energy: -458.807 where: short stacking energy: -199.018 Base-Backbone interact. energy: -0.779 local terms energy: -228.888285 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -54.119 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: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -893.033780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.033780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.433780 (E_RNA) where: Base-Base interactions energy: -524.988 where: short stacking energy: -203.099 Base-Backbone interact. energy: -2.341 local terms energy: -227.104833 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -47.938 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: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -848.227398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.227398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.827398 (E_RNA) where: Base-Base interactions energy: -498.065 where: short stacking energy: -205.732 Base-Backbone interact. energy: -0.540 local terms energy: -209.222092 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -52.512 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: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -806.469724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.469724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.269724 (E_RNA) where: Base-Base interactions energy: -450.236 where: short stacking energy: -179.988 Base-Backbone interact. energy: -1.406 local terms energy: -212.627065 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -48.496 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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -776.186438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.186438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.186438 (E_RNA) where: Base-Base interactions energy: -440.262 where: short stacking energy: -180.831 Base-Backbone interact. energy: 2.250 local terms energy: -203.173820 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -41.639 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: 187 Temperature: 0.900000 Total energy: -1080.368268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.368268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.368268 (E_RNA) where: Base-Base interactions energy: -651.099 where: short stacking energy: -280.711 Base-Backbone interact. energy: -0.857 local terms energy: -284.412548 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -60.580 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -79.871 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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1055.741694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.741694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.741694 (E_RNA) where: Base-Base interactions energy: -639.821 where: short stacking energy: -249.983 Base-Backbone interact. energy: -0.500 local terms energy: -271.421522 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -57.954 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -70.453 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: 187 Temperature: 1.000000 Total energy: -992.238726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.238726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.238726 (E_RNA) where: Base-Base interactions energy: -596.508 where: short stacking energy: -224.555 Base-Backbone interact. energy: -1.425 local terms energy: -250.305381 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -62.377 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: 187 Temperature: 1.050000 Total energy: -970.089702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.089702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.889702 (E_RNA) where: Base-Base interactions energy: -562.689 where: short stacking energy: -244.734 Base-Backbone interact. energy: -0.905 local terms energy: -264.295760 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -56.945 flat angles C4'-P-C4' energy: -59.150 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -65.937 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: 187 Temperature: 1.100000 Total energy: -939.773757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.773757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.973757 (E_RNA) where: Base-Base interactions energy: -550.351 where: short stacking energy: -208.699 Base-Backbone interact. energy: 1.260 local terms energy: -253.882346 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -67.441 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: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -915.102954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.102954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.102954 (E_RNA) where: Base-Base interactions energy: -543.906 where: short stacking energy: -213.377 Base-Backbone interact. energy: -0.713 local terms energy: -226.483579 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -58.230 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: 187 Temperature: 1.200000 Total energy: -818.095207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.095207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.895207 (E_RNA) where: Base-Base interactions energy: -469.396 where: short stacking energy: -192.072 Base-Backbone interact. energy: 0.845 local terms energy: -207.343959 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -46.175 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: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -841.242435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.242435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.042435 (E_RNA) where: Base-Base interactions energy: -487.663 where: short stacking energy: -193.602 Base-Backbone interact. energy: 0.607 local terms energy: -211.986317 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -52.327 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: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -802.797685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.797685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.797685 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -177.510 Base-Backbone interact. energy: 0.282 local terms energy: -227.188370 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -51.048 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: 187 Temperature: 1.350000 Total energy: -756.303891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.303891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.903891 (E_RNA) where: Base-Base interactions energy: -422.814 where: short stacking energy: -184.387 Base-Backbone interact. energy: 1.375 local terms energy: -194.465266 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -37.585 tors. eta vs tors. theta energy: -41.640 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: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1081.133355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.133355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.133355 (E_RNA) where: Base-Base interactions energy: -652.622 where: short stacking energy: -274.170 Base-Backbone interact. energy: -0.593 local terms energy: -283.918390 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -77.868 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: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1060.072794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.072794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.872794 (E_RNA) where: Base-Base interactions energy: -634.570 where: short stacking energy: -283.463 Base-Backbone interact. energy: -0.874 local terms energy: -282.428602 where: bonds (distance) C4'-P energy: -58.486 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -77.290 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: 188 Temperature: 1.000000 Total energy: -1003.638083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.638083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.438083 (E_RNA) where: Base-Base interactions energy: -587.265 where: short stacking energy: -233.139 Base-Backbone interact. energy: -1.703 local terms energy: -272.470338 where: bonds (distance) C4'-P energy: -55.399 bonds (distance) P-C4' energy: -53.408 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -63.617 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: 188 Temperature: 1.050000 Total energy: -960.824111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.824111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.424111 (E_RNA) where: Base-Base interactions energy: -551.030 where: short stacking energy: -230.830 Base-Backbone interact. energy: -0.486 local terms energy: -268.908489 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -62.484 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: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -912.121603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.121603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.721603 (E_RNA) where: Base-Base interactions energy: -532.842 where: short stacking energy: -210.559 Base-Backbone interact. energy: -0.663 local terms energy: -238.216848 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -60.418 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: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -947.320690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.320690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.120690 (E_RNA) where: Base-Base interactions energy: -548.893 where: short stacking energy: -223.213 Base-Backbone interact. energy: 0.084 local terms energy: -256.311788 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -65.163 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: 188 Temperature: 1.200000 Total energy: -881.878033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.878033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.678033 (E_RNA) where: Base-Base interactions energy: -524.197 where: short stacking energy: -203.925 Base-Backbone interact. energy: -0.005 local terms energy: -215.476490 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -59.538 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: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -809.673669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.673669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.473669 (E_RNA) where: Base-Base interactions energy: -447.433 where: short stacking energy: -173.450 Base-Backbone interact. energy: 0.993 local terms energy: -221.034165 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -47.992 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: 188 Temperature: 1.300000 Total energy: -772.892866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.892866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.692866 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -164.395 Base-Backbone interact. energy: -2.390 local terms energy: -211.160562 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -38.347 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: 188 Temperature: 1.350000 Total energy: -778.379755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.379755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.979755 (E_RNA) where: Base-Base interactions energy: -426.726 where: short stacking energy: -189.731 Base-Backbone interact. energy: -1.199 local terms energy: -210.054360 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -50.207 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: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1086.717446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.717446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.517446 (E_RNA) where: Base-Base interactions energy: -652.741 where: short stacking energy: -276.881 Base-Backbone interact. energy: -1.045 local terms energy: -290.731303 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -65.741 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -78.403 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: 189 Temperature: 0.950000 Total energy: -1057.926463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.926463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.926463 (E_RNA) where: Base-Base interactions energy: -640.800 where: short stacking energy: -269.152 Base-Backbone interact. energy: -0.037 local terms energy: -273.088840 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -59.380 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -82.675 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: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -996.115979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.115979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.715979 (E_RNA) where: Base-Base interactions energy: -591.411 where: short stacking energy: -235.517 Base-Backbone interact. energy: -0.507 local terms energy: -263.798354 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -70.025 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: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -968.284056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.284056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.884056 (E_RNA) where: Base-Base interactions energy: -578.936 where: short stacking energy: -244.864 Base-Backbone interact. energy: -0.762 local terms energy: -248.186162 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -66.563 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: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -940.358925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.358925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.958925 (E_RNA) where: Base-Base interactions energy: -545.141 where: short stacking energy: -221.499 Base-Backbone interact. energy: -0.756 local terms energy: -254.061819 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -56.218 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: 189 Temperature: 1.150000 Total energy: -880.533541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.533541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.933541 (E_RNA) where: Base-Base interactions energy: -513.709 where: short stacking energy: -209.369 Base-Backbone interact. energy: -0.182 local terms energy: -228.042793 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -61.103 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: 189 Temperature: 1.200000 Total energy: -895.693482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.693482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.693482 (E_RNA) where: Base-Base interactions energy: -506.273 where: short stacking energy: -213.520 Base-Backbone interact. energy: -1.018 local terms energy: -244.402125 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -61.336 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: 189 Temperature: 1.250000 Total energy: -798.228569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.228569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.628569 (E_RNA) where: Base-Base interactions energy: -459.257 where: short stacking energy: -176.794 Base-Backbone interact. energy: -1.103 local terms energy: -199.269028 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -44.303 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: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -780.109261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.109261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.109261 (E_RNA) where: Base-Base interactions energy: -439.600 where: short stacking energy: -174.121 Base-Backbone interact. energy: -0.302 local terms energy: -196.207483 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -42.246 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: 189 Temperature: 1.350000 Total energy: -785.135228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.135228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.935228 (E_RNA) where: Base-Base interactions energy: -451.229 where: short stacking energy: -189.733 Base-Backbone interact. energy: -0.120 local terms energy: -191.587139 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -39.310 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: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1072.724813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.724813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.524813 (E_RNA) where: Base-Base interactions energy: -630.045 where: short stacking energy: -267.034 Base-Backbone interact. energy: -0.917 local terms energy: -299.562370 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -65.801 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -86.190 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: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1053.479767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.479767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.479767 (E_RNA) where: Base-Base interactions energy: -621.366 where: short stacking energy: -260.711 Base-Backbone interact. energy: -0.921 local terms energy: -287.193256 where: bonds (distance) C4'-P energy: -61.821 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -81.137 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: 190 Temperature: 1.000000 Total energy: -1002.250869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.250869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.050869 (E_RNA) where: Base-Base interactions energy: -601.927 where: short stacking energy: -256.386 Base-Backbone interact. energy: -0.903 local terms energy: -257.221064 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -55.421 flat angles C4'-P-C4' energy: -60.500 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -71.216 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: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -982.402399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.402399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.202399 (E_RNA) where: Base-Base interactions energy: -573.600 where: short stacking energy: -250.802 Base-Backbone interact. energy: -0.412 local terms energy: -266.190524 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -71.018 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: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -941.681327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.681327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.281327 (E_RNA) where: Base-Base interactions energy: -545.088 where: short stacking energy: -220.091 Base-Backbone interact. energy: -2.669 local terms energy: -253.524078 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -54.799 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -63.743 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: 190 Temperature: 1.150000 Total energy: -906.964827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.964827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.764827 (E_RNA) where: Base-Base interactions energy: -522.654 where: short stacking energy: -233.488 Base-Backbone interact. energy: -0.424 local terms energy: -241.686689 where: bonds (distance) C4'-P energy: -50.111 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -63.817 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: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -870.370371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.370371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.770371 (E_RNA) where: Base-Base interactions energy: -498.989 where: short stacking energy: -204.724 Base-Backbone interact. energy: 1.697 local terms energy: -234.478864 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -56.765 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -55.380 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: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -818.574505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.574505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.574505 (E_RNA) where: Base-Base interactions energy: -453.890 where: short stacking energy: -188.066 Base-Backbone interact. energy: -1.291 local terms energy: -219.393304 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -45.809 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: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -811.967487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.967487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.167487 (E_RNA) where: Base-Base interactions energy: -449.701 where: short stacking energy: -182.544 Base-Backbone interact. energy: 0.074 local terms energy: -225.540147 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -49.973 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: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -751.552633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.552633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.952633 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -168.619 Base-Backbone interact. energy: -2.345 local terms energy: -187.086541 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -38.422 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: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1086.996686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.996686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.996686 (E_RNA) where: Base-Base interactions energy: -647.367 where: short stacking energy: -276.131 Base-Backbone interact. energy: -0.767 local terms energy: -294.863321 where: bonds (distance) C4'-P energy: -57.089 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -82.550 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: 191 Temperature: 0.950000 Total energy: -1040.500927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.500927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.100927 (E_RNA) where: Base-Base interactions energy: -622.703 where: short stacking energy: -248.850 Base-Backbone interact. energy: -2.098 local terms energy: -275.300141 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -65.850 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -69.544 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -993.419089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.419089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.419089 (E_RNA) where: Base-Base interactions energy: -575.635 where: short stacking energy: -227.645 Base-Backbone interact. energy: -1.145 local terms energy: -281.639026 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -47.162 tors. eta vs tors. theta energy: -73.032 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: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -976.324729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.324729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.324729 (E_RNA) where: Base-Base interactions energy: -592.479 where: short stacking energy: -266.221 Base-Backbone interact. energy: 0.441 local terms energy: -240.286500 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -75.738 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: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -945.176272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.176272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.176272 (E_RNA) where: Base-Base interactions energy: -555.709 where: short stacking energy: -229.104 Base-Backbone interact. energy: -1.495 local terms energy: -243.971888 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -62.929 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: 191 Temperature: 1.150000 Total energy: -923.305839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.305839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.105839 (E_RNA) where: Base-Base interactions energy: -534.281 where: short stacking energy: -224.252 Base-Backbone interact. energy: 0.305 local terms energy: -247.130111 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -63.582 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -59.027 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: 191 Temperature: 1.200000 Total energy: -885.788224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.788224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.388224 (E_RNA) where: Base-Base interactions energy: -497.831 where: short stacking energy: -212.739 Base-Backbone interact. energy: 3.677 local terms energy: -251.234065 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -61.189 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: 191 Temperature: 1.250000 Total energy: -855.508233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.508233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.108233 (E_RNA) where: Base-Base interactions energy: -480.557 where: short stacking energy: -208.105 Base-Backbone interact. energy: 1.604 local terms energy: -236.155449 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -61.512 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: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -792.060658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.060658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.660658 (E_RNA) where: Base-Base interactions energy: -442.960 where: short stacking energy: -190.579 Base-Backbone interact. energy: 3.061 local terms energy: -211.761399 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -43.294 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: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -772.567473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.567473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.767473 (E_RNA) where: Base-Base interactions energy: -424.213 where: short stacking energy: -159.230 Base-Backbone interact. energy: -1.557 local terms energy: -209.996877 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -35.936 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: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1080.424127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.424127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.424127 (E_RNA) where: Base-Base interactions energy: -655.876 where: short stacking energy: -274.256 Base-Backbone interact. energy: -1.513 local terms energy: -279.034843 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -64.051 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -75.979 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: 192 Temperature: 0.950000 Total energy: -1040.361651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.361651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.161651 (E_RNA) where: Base-Base interactions energy: -632.990 where: short stacking energy: -261.275 Base-Backbone interact. energy: -0.243 local terms energy: -264.928061 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -77.636 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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1012.298725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.298725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.098725 (E_RNA) where: Base-Base interactions energy: -584.608 where: short stacking energy: -252.939 Base-Backbone interact. energy: -0.750 local terms energy: -284.741074 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -79.187 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: 192 Temperature: 1.050000 Total energy: -978.228127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.228127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.228127 (E_RNA) where: Base-Base interactions energy: -564.124 where: short stacking energy: -243.583 Base-Backbone interact. energy: -0.414 local terms energy: -269.690364 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -55.734 flat angles C4'-P-C4' energy: -60.908 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -67.503 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: 192 Temperature: 1.100000 Total energy: -928.483796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.483796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.283796 (E_RNA) where: Base-Base interactions energy: -537.046 where: short stacking energy: -231.876 Base-Backbone interact. energy: -1.115 local terms energy: -248.123549 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -67.298 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: 192 Temperature: 1.150000 Total energy: -908.023289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.023289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.823289 (E_RNA) where: Base-Base interactions energy: -533.354 where: short stacking energy: -215.034 Base-Backbone interact. energy: -1.122 local terms energy: -231.347089 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -57.492 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: 192 Temperature: 1.200000 Total energy: -898.917687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.917687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.517687 (E_RNA) where: Base-Base interactions energy: -516.668 where: short stacking energy: -229.519 Base-Backbone interact. energy: -0.535 local terms energy: -241.314549 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -67.041 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: 192 Temperature: 1.250000 Total energy: -825.586667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.586667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.786667 (E_RNA) where: Base-Base interactions energy: -485.656 where: short stacking energy: -197.429 Base-Backbone interact. energy: -0.953 local terms energy: -202.178252 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -49.827 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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -776.526890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.526890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.726890 (E_RNA) where: Base-Base interactions energy: -440.771 where: short stacking energy: -177.237 Base-Backbone interact. energy: 1.483 local terms energy: -200.439620 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -48.924 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: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -763.872483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.872483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.072483 (E_RNA) where: Base-Base interactions energy: -441.370 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.892 local terms energy: -184.810174 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -38.852 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: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1073.214224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.214224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.014224 (E_RNA) where: Base-Base interactions energy: -642.835 where: short stacking energy: -278.782 Base-Backbone interact. energy: -1.318 local terms energy: -286.862078 where: bonds (distance) C4'-P energy: -61.003 bonds (distance) P-C4' energy: -57.477 flat angles C4'-P-C4' energy: -58.067 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -77.400 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: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1030.397443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.397443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.197443 (E_RNA) where: Base-Base interactions energy: -606.845 where: short stacking energy: -271.701 Base-Backbone interact. energy: 1.439 local terms energy: -282.791310 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -58.017 flat angles C4'-P-C4' energy: -61.371 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -75.983 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: 193 Temperature: 1.000000 Total energy: -999.384004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.384004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.184004 (E_RNA) where: Base-Base interactions energy: -581.356 where: short stacking energy: -239.924 Base-Backbone interact. energy: -2.163 local terms energy: -273.664942 where: bonds (distance) C4'-P energy: -58.590 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -60.463 flat angles P-C4'-P energy: -45.423 tors. eta vs tors. theta energy: -65.871 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: 193 Temperature: 1.050000 Total energy: -987.306718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.306718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.106718 (E_RNA) where: Base-Base interactions energy: -585.414 where: short stacking energy: -240.927 Base-Backbone interact. energy: -0.615 local terms energy: -259.078158 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -42.255 tors. eta vs tors. theta energy: -69.415 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: 193 Temperature: 1.100000 Total energy: -973.257741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.257741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.057741 (E_RNA) where: Base-Base interactions energy: -553.614 where: short stacking energy: -241.237 Base-Backbone interact. energy: -1.044 local terms energy: -276.399894 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -70.985 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: 193 Temperature: 1.150000 Total energy: -925.165069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.165069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.965069 (E_RNA) where: Base-Base interactions energy: -519.428 where: short stacking energy: -200.917 Base-Backbone interact. energy: -0.191 local terms energy: -263.346002 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -62.694 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -58.938 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: 193 Temperature: 1.200000 Total energy: -890.193501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.193501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.793501 (E_RNA) where: Base-Base interactions energy: -505.970 where: short stacking energy: -209.430 Base-Backbone interact. energy: -0.680 local terms energy: -243.143726 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -56.180 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -60.725 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: 193 Temperature: 1.250000 Total energy: -835.688342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.688342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.288342 (E_RNA) where: Base-Base interactions energy: -478.961 where: short stacking energy: -195.823 Base-Backbone interact. energy: 1.247 local terms energy: -217.574569 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -53.635 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: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -805.912647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.912647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.512647 (E_RNA) where: Base-Base interactions energy: -444.046 where: short stacking energy: -177.118 Base-Backbone interact. energy: -0.578 local terms energy: -220.888038 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -39.857 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: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -748.353268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.353268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.353268 (E_RNA) where: Base-Base interactions energy: -406.987 where: short stacking energy: -162.263 Base-Backbone interact. energy: 1.126 local terms energy: -198.492069 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -31.901 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: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1082.051507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.051507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.851507 (E_RNA) where: Base-Base interactions energy: -648.971 where: short stacking energy: -267.286 Base-Backbone interact. energy: 0.140 local terms energy: -291.021177 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -63.442 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -86.440 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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1039.721914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.721914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.521914 (E_RNA) where: Base-Base interactions energy: -608.513 where: short stacking energy: -258.378 Base-Backbone interact. energy: -0.598 local terms energy: -288.410454 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -62.714 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -75.231 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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1005.638673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.638673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.638673 (E_RNA) where: Base-Base interactions energy: -583.343 where: short stacking energy: -256.025 Base-Backbone interact. energy: -1.557 local terms energy: -276.738697 where: bonds (distance) C4'-P energy: -57.342 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -60.237 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -77.239 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: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -979.076013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.076013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.676013 (E_RNA) where: Base-Base interactions energy: -573.870 where: short stacking energy: -236.479 Base-Backbone interact. energy: -1.809 local terms energy: -262.996641 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -56.578 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -71.291 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: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -927.202814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.202814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.002814 (E_RNA) where: Base-Base interactions energy: -537.714 where: short stacking energy: -245.701 Base-Backbone interact. energy: -0.315 local terms energy: -255.974084 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -73.282 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: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -926.458101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.458101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.858101 (E_RNA) where: Base-Base interactions energy: -553.778 where: short stacking energy: -231.581 Base-Backbone interact. energy: 0.194 local terms energy: -234.273731 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -59.543 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: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -891.552057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.552057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.552057 (E_RNA) where: Base-Base interactions energy: -516.301 where: short stacking energy: -208.340 Base-Backbone interact. energy: -0.345 local terms energy: -230.906153 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -56.408 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: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -799.006350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.006350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.006350 (E_RNA) where: Base-Base interactions energy: -429.944 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.179 local terms energy: -224.884048 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -39.785 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: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -773.835338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.835338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.635338 (E_RNA) where: Base-Base interactions energy: -429.118 where: short stacking energy: -169.867 Base-Backbone interact. energy: -1.118 local terms energy: -201.399012 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -44.123 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: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -808.597749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.597749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.197749 (E_RNA) where: Base-Base interactions energy: -478.714 where: short stacking energy: -187.260 Base-Backbone interact. energy: 0.869 local terms energy: -190.353034 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -39.870 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: 195 Temperature: 0.900000 Total energy: -1073.559287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.559287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.559287 (E_RNA) where: Base-Base interactions energy: -627.160 where: short stacking energy: -257.527 Base-Backbone interact. energy: -0.357 local terms energy: -302.042928 where: bonds (distance) C4'-P energy: -57.329 bonds (distance) P-C4' energy: -64.778 flat angles C4'-P-C4' energy: -59.716 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -77.976 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: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1041.796924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.796924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.796924 (E_RNA) where: Base-Base interactions energy: -619.081 where: short stacking energy: -253.803 Base-Backbone interact. energy: -0.133 local terms energy: -278.582801 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -78.903 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: 195 Temperature: 1.000000 Total energy: -989.714894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.714894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.314894 (E_RNA) where: Base-Base interactions energy: -580.167 where: short stacking energy: -250.318 Base-Backbone interact. energy: -0.936 local terms energy: -268.211600 where: bonds (distance) C4'-P energy: -51.265 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -71.825 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: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -972.195492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.195492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.795492 (E_RNA) where: Base-Base interactions energy: -555.454 where: short stacking energy: -234.349 Base-Backbone interact. energy: 0.863 local terms energy: -277.203847 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -61.634 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -72.959 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: 195 Temperature: 1.100000 Total energy: -942.963173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.963173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.363173 (E_RNA) where: Base-Base interactions energy: -547.328 where: short stacking energy: -210.512 Base-Backbone interact. energy: -1.216 local terms energy: -255.819200 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -64.161 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: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -905.400773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.400773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.000773 (E_RNA) where: Base-Base interactions energy: -521.905 where: short stacking energy: -236.655 Base-Backbone interact. energy: -0.090 local terms energy: -243.006304 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -75.448 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: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -890.505060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.505060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.105060 (E_RNA) where: Base-Base interactions energy: -508.783 where: short stacking energy: -217.214 Base-Backbone interact. energy: -0.568 local terms energy: -240.754508 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -58.100 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -58.537 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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -821.697882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.697882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.297882 (E_RNA) where: Base-Base interactions energy: -469.823 where: short stacking energy: -196.241 Base-Backbone interact. energy: -1.336 local terms energy: -210.139207 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -43.949 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: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -796.542734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.542734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.142734 (E_RNA) where: Base-Base interactions energy: -463.546 where: short stacking energy: -175.405 Base-Backbone interact. energy: 2.929 local terms energy: -195.525924 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -43.792 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: 195 Temperature: 1.350000 Total energy: -797.493416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.493416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.693416 (E_RNA) where: Base-Base interactions energy: -453.835 where: short stacking energy: -185.187 Base-Backbone interact. energy: 2.555 local terms energy: -209.413647 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -50.537 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: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1082.113536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.113536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.113536 (E_RNA) where: Base-Base interactions energy: -638.844 where: short stacking energy: -266.556 Base-Backbone interact. energy: -0.490 local terms energy: -298.779552 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -56.151 flat angles C4'-P-C4' energy: -62.762 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -81.520 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: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1046.557477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.557477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.357477 (E_RNA) where: Base-Base interactions energy: -623.234 where: short stacking energy: -254.753 Base-Backbone interact. energy: -1.877 local terms energy: -279.246306 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -79.680 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: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -996.917716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.917716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.717716 (E_RNA) where: Base-Base interactions energy: -590.729 where: short stacking energy: -245.919 Base-Backbone interact. energy: -1.664 local terms energy: -262.324800 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -72.236 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: 196 Temperature: 1.050000 Total energy: -981.105591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.105591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.105591 (E_RNA) where: Base-Base interactions energy: -555.949 where: short stacking energy: -253.673 Base-Backbone interact. energy: 1.009 local terms energy: -282.165831 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -59.364 flat angles C4'-P-C4' energy: -63.159 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -71.719 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: 196 Temperature: 1.100000 Total energy: -945.029238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.029238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.029238 (E_RNA) where: Base-Base interactions energy: -571.715 where: short stacking energy: -225.319 Base-Backbone interact. energy: -0.563 local terms energy: -237.750585 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -59.842 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: 196 Temperature: 1.150000 Total energy: -915.694558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.694558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.494558 (E_RNA) where: Base-Base interactions energy: -519.765 where: short stacking energy: -223.177 Base-Backbone interact. energy: -1.117 local terms energy: -252.612808 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -72.222 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: 196 Temperature: 1.200000 Total energy: -887.247839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.247839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.047839 (E_RNA) where: Base-Base interactions energy: -512.703 where: short stacking energy: -196.768 Base-Backbone interact. energy: -0.606 local terms energy: -231.738336 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -60.999 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -50.542 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: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -815.126222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.126222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.926222 (E_RNA) where: Base-Base interactions energy: -476.053 where: short stacking energy: -187.536 Base-Backbone interact. energy: -2.013 local terms energy: -194.860286 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -39.398 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: 196 Temperature: 1.300000 Total energy: -829.040961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.040961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.440961 (E_RNA) where: Base-Base interactions energy: -462.797 where: short stacking energy: -195.615 Base-Backbone interact. energy: -0.526 local terms energy: -227.117220 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -50.081 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: 196 Temperature: 1.350000 Total energy: -762.884647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.884647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.684647 (E_RNA) where: Base-Base interactions energy: -400.333 where: short stacking energy: -165.998 Base-Backbone interact. energy: 0.446 local terms energy: -220.796946 where: bonds (distance) C4'-P energy: -52.983 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -42.204 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: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1074.731498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.731498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.531498 (E_RNA) where: Base-Base interactions energy: -636.673 where: short stacking energy: -283.818 Base-Backbone interact. energy: -1.383 local terms energy: -294.475759 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -67.368 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -78.927 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: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1040.392224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.392224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.392224 (E_RNA) where: Base-Base interactions energy: -621.228 where: short stacking energy: -270.147 Base-Backbone interact. energy: -1.722 local terms energy: -273.442741 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -60.210 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -79.723 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: 197 Temperature: 1.000000 Total energy: -1008.318463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.318463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.118463 (E_RNA) where: Base-Base interactions energy: -610.338 where: short stacking energy: -256.139 Base-Backbone interact. energy: -1.206 local terms energy: -254.574798 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -74.547 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: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -964.303605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.303605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.103605 (E_RNA) where: Base-Base interactions energy: -559.585 where: short stacking energy: -246.335 Base-Backbone interact. energy: 0.336 local terms energy: -262.854008 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -41.458 tors. eta vs tors. theta energy: -73.037 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: 197 Temperature: 1.100000 Total energy: -935.633512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.633512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.233512 (E_RNA) where: Base-Base interactions energy: -538.002 where: short stacking energy: -223.753 Base-Backbone interact. energy: -1.072 local terms energy: -256.159521 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -56.584 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: 197 Temperature: 1.150000 Total energy: -899.010707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.010707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.610707 (E_RNA) where: Base-Base interactions energy: -501.023 where: short stacking energy: -215.402 Base-Backbone interact. energy: 1.353 local terms energy: -258.940781 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -58.141 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -65.500 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: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -905.339277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.339277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.139277 (E_RNA) where: Base-Base interactions energy: -520.034 where: short stacking energy: -217.487 Base-Backbone interact. energy: -0.313 local terms energy: -242.792920 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -64.339 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: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -835.304949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.304949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.904949 (E_RNA) where: Base-Base interactions energy: -466.437 where: short stacking energy: -198.794 Base-Backbone interact. energy: -0.324 local terms energy: -228.143957 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -57.524 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -54.370 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: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -777.849269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.849269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.849269 (E_RNA) where: Base-Base interactions energy: -422.291 where: short stacking energy: -159.142 Base-Backbone interact. energy: 0.360 local terms energy: -211.918669 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -39.907 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: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -761.187722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.187722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.587722 (E_RNA) where: Base-Base interactions energy: -418.742 where: short stacking energy: -173.250 Base-Backbone interact. energy: -0.014 local terms energy: -203.831558 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -40.692 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: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1062.232863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.232863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.032863 (E_RNA) where: Base-Base interactions energy: -634.672 where: short stacking energy: -272.722 Base-Backbone interact. energy: -1.581 local terms energy: -283.780446 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -45.892 tors. eta vs tors. theta energy: -80.355 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: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1036.326191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.326191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.126191 (E_RNA) where: Base-Base interactions energy: -614.517 where: short stacking energy: -258.538 Base-Backbone interact. energy: -0.507 local terms energy: -279.102376 where: bonds (distance) C4'-P energy: -52.656 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -57.088 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -81.142 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: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -999.831852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.831852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.031852 (E_RNA) where: Base-Base interactions energy: -597.158 where: short stacking energy: -238.580 Base-Backbone interact. energy: -0.010 local terms energy: -265.864691 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -57.665 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -68.442 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: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -961.430328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.430328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.230328 (E_RNA) where: Base-Base interactions energy: -557.215 where: short stacking energy: -227.500 Base-Backbone interact. energy: -0.388 local terms energy: -261.627333 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -68.607 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: 198 Temperature: 1.100000 Total energy: -922.328580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.328580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.328580 (E_RNA) where: Base-Base interactions energy: -534.820 where: short stacking energy: -233.317 Base-Backbone interact. energy: -0.444 local terms energy: -243.064533 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -62.686 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: 198 Temperature: 1.150000 Total energy: -929.470367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.470367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.070367 (E_RNA) where: Base-Base interactions energy: -539.992 where: short stacking energy: -228.945 Base-Backbone interact. energy: -1.430 local terms energy: -247.648805 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -68.076 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: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -927.065683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.065683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.065683 (E_RNA) where: Base-Base interactions energy: -522.876 where: short stacking energy: -227.006 Base-Backbone interact. energy: -1.716 local terms energy: -258.473308 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -75.879 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: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -845.433634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.433634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.033634 (E_RNA) where: Base-Base interactions energy: -477.703 where: short stacking energy: -210.897 Base-Backbone interact. energy: -1.169 local terms energy: -226.161471 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -50.792 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: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -781.283191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.283191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.883191 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -176.515 Base-Backbone interact. energy: -1.649 local terms energy: -205.567336 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -46.724 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: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -776.210420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.210420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.010420 (E_RNA) where: Base-Base interactions energy: -420.620 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.380 local terms energy: -213.010777 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -44.422 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: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1061.003307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.003307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.603307 (E_RNA) where: Base-Base interactions energy: -614.276 where: short stacking energy: -265.586 Base-Backbone interact. energy: -0.440 local terms energy: -305.887502 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -62.992 flat angles C4'-P-C4' energy: -62.448 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -85.201 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: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1028.585005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.585005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.185005 (E_RNA) where: Base-Base interactions energy: -618.086 where: short stacking energy: -260.340 Base-Backbone interact. energy: -0.228 local terms energy: -269.870605 where: bonds (distance) C4'-P energy: -55.754 bonds (distance) P-C4' energy: -57.942 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -73.280 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: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1009.138646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.138646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.938646 (E_RNA) where: Base-Base interactions energy: -593.327 where: short stacking energy: -252.936 Base-Backbone interact. energy: -0.698 local terms energy: -272.913746 where: bonds (distance) C4'-P energy: -59.854 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -61.388 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -73.635 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: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -957.958090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.958090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.558090 (E_RNA) where: Base-Base interactions energy: -565.473 where: short stacking energy: -239.123 Base-Backbone interact. energy: 2.593 local terms energy: -254.678887 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -62.853 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: 199 Temperature: 1.100000 Total energy: -920.585287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.585287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.385287 (E_RNA) where: Base-Base interactions energy: -517.356 where: short stacking energy: -232.606 Base-Backbone interact. energy: -1.338 local terms energy: -259.691009 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -69.069 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: 199 Temperature: 1.150000 Total energy: -925.254959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.254959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.054959 (E_RNA) where: Base-Base interactions energy: -525.046 where: short stacking energy: -214.642 Base-Backbone interact. energy: 3.342 local terms energy: -261.350893 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -60.067 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: 199 Temperature: 1.200000 Total energy: -876.554184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.554184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.354184 (E_RNA) where: Base-Base interactions energy: -483.471 where: short stacking energy: -210.556 Base-Backbone interact. energy: 0.646 local terms energy: -251.529696 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -66.113 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: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -843.054333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.054333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.654333 (E_RNA) where: Base-Base interactions energy: -474.029 where: short stacking energy: -192.072 Base-Backbone interact. energy: -1.012 local terms energy: -227.612752 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -60.032 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -50.915 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: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -796.530436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.530436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.330436 (E_RNA) where: Base-Base interactions energy: -438.383 where: short stacking energy: -170.420 Base-Backbone interact. energy: -1.362 local terms energy: -223.586302 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -68.005 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -37.436 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: 199 Temperature: 1.350000 Total energy: -784.841947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.841947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.841947 (E_RNA) where: Base-Base interactions energy: -446.850 where: short stacking energy: -183.877 Base-Backbone interact. energy: 2.366 local terms energy: -205.357189 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -45.611 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: 200 Temperature: 0.900000 Total energy: -1070.899942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.899942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.699942 (E_RNA) where: Base-Base interactions energy: -642.464 where: short stacking energy: -274.140 Base-Backbone interact. energy: -0.214 local terms energy: -286.022110 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -62.719 flat angles P-C4'-P energy: -43.520 tors. eta vs tors. theta energy: -85.611 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: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1033.681036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.681036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.081036 (E_RNA) where: Base-Base interactions energy: -606.297 where: short stacking energy: -264.031 Base-Backbone interact. energy: -1.381 local terms energy: -287.403592 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -56.581 flat angles C4'-P-C4' energy: -59.667 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -81.510 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: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1028.390388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.390388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.390388 (E_RNA) where: Base-Base interactions energy: -590.276 where: short stacking energy: -263.954 Base-Backbone interact. energy: -1.653 local terms energy: -292.460887 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -61.983 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -81.971 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: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -995.333642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.333642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.133642 (E_RNA) where: Base-Base interactions energy: -576.372 where: short stacking energy: -256.632 Base-Backbone interact. energy: -0.738 local terms energy: -276.022910 where: bonds (distance) C4'-P energy: -55.024 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -72.283 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: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -937.396611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.396611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.396611 (E_RNA) where: Base-Base interactions energy: -539.615 where: short stacking energy: -225.451 Base-Backbone interact. energy: -0.328 local terms energy: -253.453726 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -67.638 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: 200 Temperature: 1.150000 Total energy: -927.668235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.668235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.868235 (E_RNA) where: Base-Base interactions energy: -547.276 where: short stacking energy: -233.662 Base-Backbone interact. energy: -0.557 local terms energy: -243.035507 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -69.215 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: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -871.810594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.810594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.610594 (E_RNA) where: Base-Base interactions energy: -495.582 where: short stacking energy: -229.977 Base-Backbone interact. energy: -0.893 local terms energy: -233.135511 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -67.268 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: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -829.946032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.946032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.746032 (E_RNA) where: Base-Base interactions energy: -474.230 where: short stacking energy: -191.637 Base-Backbone interact. energy: 2.494 local terms energy: -216.009765 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -47.660 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: 200 Temperature: 1.300000 Total energy: -797.949764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.949764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.149764 (E_RNA) where: Base-Base interactions energy: -446.728 where: short stacking energy: -187.200 Base-Backbone interact. energy: 0.838 local terms energy: -215.259724 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.206 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: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -768.632456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.632456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.032456 (E_RNA) where: Base-Base interactions energy: -426.188 where: short stacking energy: -174.861 Base-Backbone interact. energy: 0.237 local terms energy: -204.081458 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -44.754 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: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1086.632827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.632827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.632827 (E_RNA) where: Base-Base interactions energy: -638.369 where: short stacking energy: -266.555 Base-Backbone interact. energy: 0.348 local terms energy: -304.612523 where: bonds (distance) C4'-P energy: -58.547 bonds (distance) P-C4' energy: -60.131 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -83.997 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: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1056.187260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.187260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.587260 (E_RNA) where: Base-Base interactions energy: -625.601 where: short stacking energy: -270.888 Base-Backbone interact. energy: -0.791 local terms energy: -291.194709 where: bonds (distance) C4'-P energy: -58.938 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -62.489 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -80.260 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1039.798428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.798428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.598428 (E_RNA) where: Base-Base interactions energy: -606.738 where: short stacking energy: -263.287 Base-Backbone interact. energy: -1.345 local terms energy: -289.516012 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -65.951 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -80.990 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: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -984.181596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.181596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.181596 (E_RNA) where: Base-Base interactions energy: -576.997 where: short stacking energy: -256.162 Base-Backbone interact. energy: 2.735 local terms energy: -265.919648 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -62.269 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -71.180 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: 201 Temperature: 1.100000 Total energy: -961.036665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.036665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.636665 (E_RNA) where: Base-Base interactions energy: -584.284 where: short stacking energy: -262.101 Base-Backbone interact. energy: -0.353 local terms energy: -235.999244 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -69.467 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: 201 Temperature: 1.150000 Total energy: -904.366748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.366748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.166748 (E_RNA) where: Base-Base interactions energy: -523.223 where: short stacking energy: -221.937 Base-Backbone interact. energy: -1.591 local terms energy: -237.352507 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -64.252 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: 201 Temperature: 1.200000 Total energy: -869.680773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.680773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.680773 (E_RNA) where: Base-Base interactions energy: -492.333 where: short stacking energy: -199.812 Base-Backbone interact. energy: 0.575 local terms energy: -233.922873 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -59.351 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: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -855.767078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.767078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.967078 (E_RNA) where: Base-Base interactions energy: -478.691 where: short stacking energy: -191.605 Base-Backbone interact. energy: -0.831 local terms energy: -239.445295 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -50.473 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: 201 Temperature: 1.300000 Total energy: -808.550861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.550861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.350861 (E_RNA) where: Base-Base interactions energy: -453.206 where: short stacking energy: -197.548 Base-Backbone interact. energy: 1.415 local terms energy: -214.559826 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -53.392 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: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -771.936371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.936371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.936371 (E_RNA) where: Base-Base interactions energy: -430.915 where: short stacking energy: -173.177 Base-Backbone interact. energy: 4.473 local terms energy: -201.494018 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -39.506 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: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1060.560568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.560568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.560568 (E_RNA) where: Base-Base interactions energy: -625.293 where: short stacking energy: -274.838 Base-Backbone interact. energy: -1.375 local terms energy: -289.892427 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -82.098 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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1049.790171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.790171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.790171 (E_RNA) where: Base-Base interactions energy: -611.851 where: short stacking energy: -266.900 Base-Backbone interact. energy: 0.115 local terms energy: -294.053682 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -57.604 flat angles C4'-P-C4' energy: -65.036 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -79.288 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: 202 Temperature: 1.000000 Total energy: -1013.877292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.877292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.877292 (E_RNA) where: Base-Base interactions energy: -603.357 where: short stacking energy: -229.294 Base-Backbone interact. energy: -0.650 local terms energy: -265.870477 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -69.809 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: 202 Temperature: 1.050000 Total energy: -991.573970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.573970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.173970 (E_RNA) where: Base-Base interactions energy: -578.644 where: short stacking energy: -241.291 Base-Backbone interact. energy: 0.034 local terms energy: -272.563342 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -63.426 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -69.234 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: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -923.744150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.744150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.744150 (E_RNA) where: Base-Base interactions energy: -535.948 where: short stacking energy: -227.649 Base-Backbone interact. energy: -0.654 local terms energy: -243.142401 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -70.258 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: 202 Temperature: 1.150000 Total energy: -910.638180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.638180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.438180 (E_RNA) where: Base-Base interactions energy: -511.148 where: short stacking energy: -219.100 Base-Backbone interact. energy: -1.152 local terms energy: -256.137980 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -63.243 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: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -876.652277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.652277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.252277 (E_RNA) where: Base-Base interactions energy: -511.376 where: short stacking energy: -213.549 Base-Backbone interact. energy: -0.869 local terms energy: -224.007755 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -58.341 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: 202 Temperature: 1.250000 Total energy: -845.239789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.239789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.239789 (E_RNA) where: Base-Base interactions energy: -468.880 where: short stacking energy: -183.639 Base-Backbone interact. energy: 1.754 local terms energy: -234.113517 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -44.711 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: 202 Temperature: 1.300000 Total energy: -798.367348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.367348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.967348 (E_RNA) where: Base-Base interactions energy: -437.672 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.715 local terms energy: -219.580470 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -54.159 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -48.636 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: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -764.642829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.642829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.242829 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -179.794 Base-Backbone interact. energy: -0.136 local terms energy: -202.816412 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -37.100 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: 203 Temperature: 0.900000 Total energy: -1075.077941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.077941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.077941 (E_RNA) where: Base-Base interactions energy: -638.050 where: short stacking energy: -270.254 Base-Backbone interact. energy: -1.017 local terms energy: -292.011339 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -60.890 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -81.856 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: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1040.832296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.832296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.832296 (E_RNA) where: Base-Base interactions energy: -603.951 where: short stacking energy: -268.737 Base-Backbone interact. energy: -0.709 local terms energy: -292.171938 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -42.061 tors. eta vs tors. theta energy: -82.064 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: 203 Temperature: 1.000000 Total energy: -1009.599826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.599826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.399826 (E_RNA) where: Base-Base interactions energy: -594.142 where: short stacking energy: -247.659 Base-Backbone interact. energy: 0.221 local terms energy: -273.479071 where: bonds (distance) C4'-P energy: -59.200 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -69.659 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: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -961.668971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.668971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.468971 (E_RNA) where: Base-Base interactions energy: -553.524 where: short stacking energy: -238.820 Base-Backbone interact. energy: -1.876 local terms energy: -264.068304 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -59.598 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -70.451 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: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -984.423189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.423189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.223189 (E_RNA) where: Base-Base interactions energy: -561.480 where: short stacking energy: -251.130 Base-Backbone interact. energy: -0.088 local terms energy: -280.654637 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -75.517 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: 203 Temperature: 1.150000 Total energy: -901.251408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.251408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.051408 (E_RNA) where: Base-Base interactions energy: -520.382 where: short stacking energy: -226.607 Base-Backbone interact. energy: -1.304 local terms energy: -237.364900 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -63.689 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: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -883.650360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.650360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.650360 (E_RNA) where: Base-Base interactions energy: -501.706 where: short stacking energy: -228.748 Base-Backbone interact. energy: -0.875 local terms energy: -237.069618 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -64.047 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: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -880.244659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.244659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.644659 (E_RNA) where: Base-Base interactions energy: -498.911 where: short stacking energy: -204.325 Base-Backbone interact. energy: 1.504 local terms energy: -244.237402 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -48.497 tors. eta vs tors. theta energy: -63.629 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: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -795.741402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.741402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.941402 (E_RNA) where: Base-Base interactions energy: -438.441 where: short stacking energy: -169.949 Base-Backbone interact. energy: -1.942 local terms energy: -218.558198 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -45.765 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: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -791.273734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.273734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.473734 (E_RNA) where: Base-Base interactions energy: -454.979 where: short stacking energy: -188.820 Base-Backbone interact. energy: 4.323 local terms energy: -203.818316 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -55.569 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: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1065.655627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.655627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.255627 (E_RNA) where: Base-Base interactions energy: -625.961 where: short stacking energy: -263.671 Base-Backbone interact. energy: -2.088 local terms energy: -297.205906 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -62.884 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -88.290 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: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1034.076559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.076559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.876559 (E_RNA) where: Base-Base interactions energy: -607.984 where: short stacking energy: -265.212 Base-Backbone interact. energy: -0.270 local terms energy: -283.622622 where: bonds (distance) C4'-P energy: -52.185 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -77.450 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: 204 Temperature: 1.000000 Total energy: -1002.888889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.888889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.488889 (E_RNA) where: Base-Base interactions energy: -591.745 where: short stacking energy: -255.822 Base-Backbone interact. energy: 0.537 local terms energy: -271.281223 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -79.722 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: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -943.598790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.598790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.398790 (E_RNA) where: Base-Base interactions energy: -556.556 where: short stacking energy: -249.774 Base-Backbone interact. energy: -0.432 local terms energy: -244.410277 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -63.068 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: 204 Temperature: 1.100000 Total energy: -938.099894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.099894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.899894 (E_RNA) where: Base-Base interactions energy: -523.121 where: short stacking energy: -202.532 Base-Backbone interact. energy: -0.538 local terms energy: -272.240189 where: bonds (distance) C4'-P energy: -50.446 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -72.031 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: 204 Temperature: 1.150000 Total energy: -955.703194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.703194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.303194 (E_RNA) where: Base-Base interactions energy: -573.096 where: short stacking energy: -230.685 Base-Backbone interact. energy: -1.198 local terms energy: -241.008830 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -65.712 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: 204 Temperature: 1.200000 Total energy: -831.504138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.504138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.504138 (E_RNA) where: Base-Base interactions energy: -481.737 where: short stacking energy: -192.384 Base-Backbone interact. energy: 0.128 local terms energy: -214.894930 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -53.757 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: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -830.916306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.916306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.316306 (E_RNA) where: Base-Base interactions energy: -484.038 where: short stacking energy: -202.507 Base-Backbone interact. energy: 0.670 local terms energy: -208.948578 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -58.311 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: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -795.736395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.736395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.736395 (E_RNA) where: Base-Base interactions energy: -431.906 where: short stacking energy: -169.179 Base-Backbone interact. energy: 1.593 local terms energy: -230.423324 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -39.047 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: 204 Temperature: 1.350000 Total energy: -761.852452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.852452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.852452 (E_RNA) where: Base-Base interactions energy: -427.447 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.613 local terms energy: -189.792886 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -42.161 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: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1062.276960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.276960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.076960 (E_RNA) where: Base-Base interactions energy: -620.476 where: short stacking energy: -269.497 Base-Backbone interact. energy: -1.382 local terms energy: -298.218510 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -57.494 flat angles C4'-P-C4' energy: -62.971 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -82.400 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: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1020.566052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.566052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.966052 (E_RNA) where: Base-Base interactions energy: -614.632 where: short stacking energy: -255.641 Base-Backbone interact. energy: -0.312 local terms energy: -267.022719 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -63.555 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: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1034.759995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.759995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.559995 (E_RNA) where: Base-Base interactions energy: -607.053 where: short stacking energy: -262.088 Base-Backbone interact. energy: -1.709 local terms energy: -283.798086 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -59.869 flat angles C4'-P-C4' energy: -61.503 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -77.333 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: 205 Temperature: 1.050000 Total energy: -944.233914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.233914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.033914 (E_RNA) where: Base-Base interactions energy: -538.145 where: short stacking energy: -228.672 Base-Backbone interact. energy: 0.243 local terms energy: -264.131959 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -45.258 tors. eta vs tors. theta energy: -64.370 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: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -919.369868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.369868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.169868 (E_RNA) where: Base-Base interactions energy: -534.638 where: short stacking energy: -226.971 Base-Backbone interact. energy: -2.613 local terms energy: -239.918641 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -53.252 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -61.806 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: 205 Temperature: 1.150000 Total energy: -921.796660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.796660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.596660 (E_RNA) where: Base-Base interactions energy: -543.888 where: short stacking energy: -220.141 Base-Backbone interact. energy: -1.326 local terms energy: -234.382270 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -66.522 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: 205 Temperature: 1.200000 Total energy: -826.319158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.319158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.119158 (E_RNA) where: Base-Base interactions energy: -469.495 where: short stacking energy: -183.667 Base-Backbone interact. energy: -1.201 local terms energy: -213.422530 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -49.612 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: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -849.010135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.010135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.810135 (E_RNA) where: Base-Base interactions energy: -479.378 where: short stacking energy: -194.817 Base-Backbone interact. energy: 0.015 local terms energy: -227.447186 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -53.172 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: 205 Temperature: 1.300000 Total energy: -775.521678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.521678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.121678 (E_RNA) where: Base-Base interactions energy: -431.216 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.247 local terms energy: -203.658431 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -43.276 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: 205 Temperature: 1.350000 Total energy: -750.839555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.839555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.639555 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.317 local terms energy: -182.342640 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -55.358 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -33.600 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: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1069.316183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.316183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.116183 (E_RNA) where: Base-Base interactions energy: -630.772 where: short stacking energy: -267.776 Base-Backbone interact. energy: -0.870 local terms energy: -295.474487 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -58.898 flat angles C4'-P-C4' energy: -61.973 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -84.707 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: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1029.604984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.604984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.604984 (E_RNA) where: Base-Base interactions energy: -609.780 where: short stacking energy: -254.122 Base-Backbone interact. energy: -0.363 local terms energy: -275.461609 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -58.854 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -76.848 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: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1032.245075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.245075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.045075 (E_RNA) where: Base-Base interactions energy: -615.099 where: short stacking energy: -268.511 Base-Backbone interact. energy: -0.890 local terms energy: -274.056322 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -77.260 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: 206 Temperature: 1.050000 Total energy: -963.727414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.727414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.127414 (E_RNA) where: Base-Base interactions energy: -569.401 where: short stacking energy: -226.804 Base-Backbone interact. energy: -0.796 local terms energy: -254.930034 where: bonds (distance) C4'-P energy: -54.128 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -66.201 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: 206 Temperature: 1.100000 Total energy: -958.094391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.094391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.694391 (E_RNA) where: Base-Base interactions energy: -547.000 where: short stacking energy: -236.154 Base-Backbone interact. energy: -0.590 local terms energy: -270.104342 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -72.779 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: 206 Temperature: 1.150000 Total energy: -914.307103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.307103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.307103 (E_RNA) where: Base-Base interactions energy: -537.724 where: short stacking energy: -224.804 Base-Backbone interact. energy: -1.149 local terms energy: -231.433696 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -63.991 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: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -859.900147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.900147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.900147 (E_RNA) where: Base-Base interactions energy: -485.331 where: short stacking energy: -188.410 Base-Backbone interact. energy: -2.678 local terms energy: -227.891399 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -48.334 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: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -840.116916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.116916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.116916 (E_RNA) where: Base-Base interactions energy: -472.645 where: short stacking energy: -190.009 Base-Backbone interact. energy: -1.010 local terms energy: -222.462151 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -48.487 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: 206 Temperature: 1.300000 Total energy: -787.313394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.313394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.113394 (E_RNA) where: Base-Base interactions energy: -428.644 where: short stacking energy: -170.463 Base-Backbone interact. energy: -1.844 local terms energy: -214.625499 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -41.313 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: 206 Temperature: 1.350000 Total energy: -802.301820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.301820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.901820 (E_RNA) where: Base-Base interactions energy: -451.884 where: short stacking energy: -163.351 Base-Backbone interact. energy: -1.544 local terms energy: -208.474101 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -50.003 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: 207 Temperature: 0.900000 Total energy: -1054.676189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.676189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.076189 (E_RNA) where: Base-Base interactions energy: -617.495 where: short stacking energy: -272.141 Base-Backbone interact. energy: -1.544 local terms energy: -297.037200 where: bonds (distance) C4'-P energy: -54.452 bonds (distance) P-C4' energy: -56.546 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -44.614 tors. eta vs tors. theta energy: -83.191 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: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1020.693645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.693645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.293645 (E_RNA) where: Base-Base interactions energy: -597.516 where: short stacking energy: -255.797 Base-Backbone interact. energy: 0.742 local terms energy: -283.520451 where: bonds (distance) C4'-P energy: -67.239 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -65.624 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -68.086 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: 207 Temperature: 1.000000 Total energy: -1019.430298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.430298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.430298 (E_RNA) where: Base-Base interactions energy: -600.972 where: short stacking energy: -271.212 Base-Backbone interact. energy: -0.233 local terms energy: -274.225140 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -60.402 flat angles C4'-P-C4' energy: -61.052 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -76.286 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: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -986.127940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.127940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.927940 (E_RNA) where: Base-Base interactions energy: -576.651 where: short stacking energy: -234.907 Base-Backbone interact. energy: -0.869 local terms energy: -266.408313 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -68.867 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: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -993.803155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.803155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.803155 (E_RNA) where: Base-Base interactions energy: -586.134 where: short stacking energy: -237.251 Base-Backbone interact. energy: -1.413 local terms energy: -262.255414 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -57.491 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -69.676 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: 207 Temperature: 1.150000 Total energy: -917.557181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.557181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.557181 (E_RNA) where: Base-Base interactions energy: -522.810 where: short stacking energy: -212.107 Base-Backbone interact. energy: 2.006 local terms energy: -252.753346 where: bonds (distance) C4'-P energy: -52.784 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -65.211 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: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -852.061594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.061594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.661594 (E_RNA) where: Base-Base interactions energy: -472.087 where: short stacking energy: -188.154 Base-Backbone interact. energy: -0.372 local terms energy: -239.202070 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -49.203 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: 207 Temperature: 1.250000 Total energy: -785.804676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.804676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.804676 (E_RNA) where: Base-Base interactions energy: -429.709 where: short stacking energy: -173.342 Base-Backbone interact. energy: -0.624 local terms energy: -211.472374 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -33.262 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: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -833.531904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.531904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.331904 (E_RNA) where: Base-Base interactions energy: -467.576 where: short stacking energy: -188.470 Base-Backbone interact. energy: -1.039 local terms energy: -222.716530 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -53.233 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: 207 Temperature: 1.350000 Total energy: -743.136062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.136062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.336062 (E_RNA) where: Base-Base interactions energy: -422.290 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.799 local terms energy: -183.246882 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -45.282 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: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1055.352266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.352266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.352266 (E_RNA) where: Base-Base interactions energy: -615.755 where: short stacking energy: -253.356 Base-Backbone interact. energy: -0.825 local terms energy: -294.772548 where: bonds (distance) C4'-P energy: -56.657 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -84.862 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: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1039.891720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.891720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.691720 (E_RNA) where: Base-Base interactions energy: -620.106 where: short stacking energy: -268.479 Base-Backbone interact. energy: 4.967 local terms energy: -282.552799 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -78.153 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: 208 Temperature: 1.000000 Total energy: -1018.426835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.426835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.226835 (E_RNA) where: Base-Base interactions energy: -605.624 where: short stacking energy: -265.156 Base-Backbone interact. energy: -0.165 local terms energy: -270.437955 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -56.530 flat angles C4'-P-C4' energy: -59.136 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -79.967 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: 208 Temperature: 1.050000 Total energy: -987.619963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.619963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.619963 (E_RNA) where: Base-Base interactions energy: -587.113 where: short stacking energy: -246.941 Base-Backbone interact. energy: 1.324 local terms energy: -257.830610 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -73.432 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: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -965.565495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.565495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.365495 (E_RNA) where: Base-Base interactions energy: -561.071 where: short stacking energy: -227.962 Base-Backbone interact. energy: -1.151 local terms energy: -261.143493 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -68.236 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: 208 Temperature: 1.150000 Total energy: -902.760775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.760775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.560775 (E_RNA) where: Base-Base interactions energy: -513.138 where: short stacking energy: -204.642 Base-Backbone interact. energy: -1.130 local terms energy: -246.292744 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -60.254 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: 208 Temperature: 1.200000 Total energy: -834.375112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.375112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.775112 (E_RNA) where: Base-Base interactions energy: -455.640 where: short stacking energy: -201.492 Base-Backbone interact. energy: -0.407 local terms energy: -239.728712 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -56.593 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: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -819.529294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.529294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.529294 (E_RNA) where: Base-Base interactions energy: -453.568 where: short stacking energy: -192.106 Base-Backbone interact. energy: -0.649 local terms energy: -230.312595 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -55.539 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: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -828.369491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.369491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.969491 (E_RNA) where: Base-Base interactions energy: -472.079 where: short stacking energy: -186.288 Base-Backbone interact. energy: 3.373 local terms energy: -219.263569 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -56.588 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: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -756.160835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.160835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.960835 (E_RNA) where: Base-Base interactions energy: -407.807 where: short stacking energy: -165.816 Base-Backbone interact. energy: 0.069 local terms energy: -206.222866 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -39.437 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: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1064.886360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.886360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.886360 (E_RNA) where: Base-Base interactions energy: -628.357 where: short stacking energy: -263.610 Base-Backbone interact. energy: -0.422 local terms energy: -292.107213 where: bonds (distance) C4'-P energy: -53.782 bonds (distance) P-C4' energy: -56.163 flat angles C4'-P-C4' energy: -60.044 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -81.724 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: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1037.870474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.870474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.670474 (E_RNA) where: Base-Base interactions energy: -608.937 where: short stacking energy: -263.618 Base-Backbone interact. energy: -1.752 local terms energy: -284.981612 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -57.105 flat angles C4'-P-C4' energy: -60.614 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -82.364 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: 209 Temperature: 1.000000 Total energy: -1023.939323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.939323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.739323 (E_RNA) where: Base-Base interactions energy: -606.447 where: short stacking energy: -256.262 Base-Backbone interact. energy: 0.557 local terms energy: -275.848774 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -74.330 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: 209 Temperature: 1.050000 Total energy: -992.798831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.798831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.598831 (E_RNA) where: Base-Base interactions energy: -580.039 where: short stacking energy: -250.988 Base-Backbone interact. energy: -1.648 local terms energy: -268.912542 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -73.052 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: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -970.705887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.705887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.505887 (E_RNA) where: Base-Base interactions energy: -548.526 where: short stacking energy: -252.068 Base-Backbone interact. energy: -0.427 local terms energy: -279.552746 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -82.087 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: 209 Temperature: 1.150000 Total energy: -922.004466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.004466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.604466 (E_RNA) where: Base-Base interactions energy: -521.367 where: short stacking energy: -227.947 Base-Backbone interact. energy: -1.222 local terms energy: -259.015459 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -69.016 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: 209 Temperature: 1.200000 Total energy: -844.482627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.482627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.682627 (E_RNA) where: Base-Base interactions energy: -480.548 where: short stacking energy: -179.406 Base-Backbone interact. energy: -1.719 local terms energy: -225.415767 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -50.718 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: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -828.520020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.520020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.120020 (E_RNA) where: Base-Base interactions energy: -467.282 where: short stacking energy: -203.657 Base-Backbone interact. energy: -2.086 local terms energy: -218.752136 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -48.867 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: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -827.659665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.659665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.859665 (E_RNA) where: Base-Base interactions energy: -462.987 where: short stacking energy: -186.257 Base-Backbone interact. energy: -0.335 local terms energy: -227.537126 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -43.995 tors. eta vs tors. theta energy: -46.693 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: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -793.693201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.693201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.093201 (E_RNA) where: Base-Base interactions energy: -447.098 where: short stacking energy: -183.292 Base-Backbone interact. energy: 0.595 local terms energy: -208.589974 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -48.716 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: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1053.067632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.067632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.867632 (E_RNA) where: Base-Base interactions energy: -623.880 where: short stacking energy: -244.296 Base-Backbone interact. energy: -0.303 local terms energy: -286.684774 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -58.949 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -74.109 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: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1051.088013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.088013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.088013 (E_RNA) where: Base-Base interactions energy: -602.356 where: short stacking energy: -258.626 Base-Backbone interact. energy: -1.968 local terms energy: -302.764168 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -58.970 flat angles C4'-P-C4' energy: -62.267 flat angles P-C4'-P energy: -45.169 tors. eta vs tors. theta energy: -84.389 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: 210 Temperature: 1.000000 Total energy: -1002.747619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.747619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.547619 (E_RNA) where: Base-Base interactions energy: -589.957 where: short stacking energy: -239.247 Base-Backbone interact. energy: -0.483 local terms energy: -270.107671 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -56.401 flat angles C4'-P-C4' energy: -63.280 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -66.891 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: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1003.678228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.678228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.678228 (E_RNA) where: Base-Base interactions energy: -589.152 where: short stacking energy: -248.002 Base-Backbone interact. energy: 0.309 local terms energy: -270.834297 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -75.328 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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -957.474183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.474183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.874183 (E_RNA) where: Base-Base interactions energy: -556.931 where: short stacking energy: -253.962 Base-Backbone interact. energy: -0.980 local terms energy: -260.963204 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -75.040 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: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -922.871064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.871064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.271064 (E_RNA) where: Base-Base interactions energy: -538.940 where: short stacking energy: -220.196 Base-Backbone interact. energy: -1.069 local terms energy: -244.262926 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -57.229 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -61.561 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: 210 Temperature: 1.200000 Total energy: -875.264680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.264680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.064680 (E_RNA) where: Base-Base interactions energy: -489.360 where: short stacking energy: -211.093 Base-Backbone interact. energy: 0.836 local terms energy: -244.540398 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -61.925 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: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -837.052915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.052915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.852915 (E_RNA) where: Base-Base interactions energy: -470.636 where: short stacking energy: -181.384 Base-Backbone interact. energy: -1.276 local terms energy: -222.940961 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -55.866 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: 210 Temperature: 1.300000 Total energy: -804.616926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.616926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.416926 (E_RNA) where: Base-Base interactions energy: -453.942 where: short stacking energy: -191.263 Base-Backbone interact. energy: 1.397 local terms energy: -209.872630 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -42.917 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: 210 Temperature: 1.350000 Total energy: -774.051882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.051882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.451882 (E_RNA) where: Base-Base interactions energy: -426.989 where: short stacking energy: -172.735 Base-Backbone interact. energy: -1.360 local terms energy: -207.102386 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -38.767 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: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1078.329071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.329071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.329071 (E_RNA) where: Base-Base interactions energy: -647.146 where: short stacking energy: -280.757 Base-Backbone interact. energy: -0.704 local terms energy: -286.479059 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -85.720 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: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1053.602394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.602394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.402394 (E_RNA) where: Base-Base interactions energy: -627.924 where: short stacking energy: -265.006 Base-Backbone interact. energy: -1.406 local terms energy: -282.072409 where: bonds (distance) C4'-P energy: -53.786 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -75.702 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: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1023.953901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.953901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.753901 (E_RNA) where: Base-Base interactions energy: -596.806 where: short stacking energy: -252.953 Base-Backbone interact. energy: -1.101 local terms energy: -283.847127 where: bonds (distance) C4'-P energy: -57.227 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -74.468 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: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1018.433463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.433463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.233463 (E_RNA) where: Base-Base interactions energy: -601.863 where: short stacking energy: -256.887 Base-Backbone interact. energy: -0.648 local terms energy: -273.723003 where: bonds (distance) C4'-P energy: -55.739 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -81.683 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: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -972.852581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.852581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.452581 (E_RNA) where: Base-Base interactions energy: -577.219 where: short stacking energy: -242.005 Base-Backbone interact. energy: -1.126 local terms energy: -254.106914 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -63.412 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -68.049 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: 211 Temperature: 1.150000 Total energy: -921.392088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.392088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.192088 (E_RNA) where: Base-Base interactions energy: -525.278 where: short stacking energy: -236.143 Base-Backbone interact. energy: -0.433 local terms energy: -253.480569 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -79.091 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: 211 Temperature: 1.200000 Total energy: -892.269212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.269212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.869212 (E_RNA) where: Base-Base interactions energy: -521.370 where: short stacking energy: -224.129 Base-Backbone interact. energy: -1.092 local terms energy: -229.407523 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -58.382 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: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -830.360520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.360520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.760520 (E_RNA) where: Base-Base interactions energy: -466.598 where: short stacking energy: -205.056 Base-Backbone interact. energy: -1.207 local terms energy: -223.955712 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -57.355 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: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -780.440954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.440954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.240954 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -175.399 Base-Backbone interact. energy: -1.211 local terms energy: -205.353132 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -45.800 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: 211 Temperature: 1.350000 Total energy: -772.472471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.472471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.272471 (E_RNA) where: Base-Base interactions energy: -453.660 where: short stacking energy: -180.143 Base-Backbone interact. energy: 0.719 local terms energy: -177.331356 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -45.632 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: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1072.423727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.423727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.223727 (E_RNA) where: Base-Base interactions energy: -640.514 where: short stacking energy: -285.642 Base-Backbone interact. energy: -0.965 local terms energy: -288.744201 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -59.266 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -83.128 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: 212 Temperature: 0.950000 Total energy: -1043.484331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.484331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.284331 (E_RNA) where: Base-Base interactions energy: -621.752 where: short stacking energy: -270.760 Base-Backbone interact. energy: -0.865 local terms energy: -278.667332 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -54.678 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -83.762 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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1020.492516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.492516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.092516 (E_RNA) where: Base-Base interactions energy: -604.723 where: short stacking energy: -254.084 Base-Backbone interact. energy: -0.595 local terms energy: -274.774296 where: bonds (distance) C4'-P energy: -58.939 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -75.776 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -985.778633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.778633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.578633 (E_RNA) where: Base-Base interactions energy: -573.350 where: short stacking energy: -234.333 Base-Backbone interact. energy: -1.630 local terms energy: -268.598297 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -64.864 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: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -983.867586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.867586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.867586 (E_RNA) where: Base-Base interactions energy: -577.040 where: short stacking energy: -246.429 Base-Backbone interact. energy: -1.041 local terms energy: -261.787096 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -55.692 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -72.596 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: 212 Temperature: 1.150000 Total energy: -902.749401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.749401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.549401 (E_RNA) where: Base-Base interactions energy: -523.701 where: short stacking energy: -209.998 Base-Backbone interact. energy: 0.209 local terms energy: -237.056739 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -62.238 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: 212 Temperature: 1.200000 Total energy: -872.894855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.894855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.494855 (E_RNA) where: Base-Base interactions energy: -503.597 where: short stacking energy: -194.391 Base-Backbone interact. energy: -0.475 local terms energy: -228.423435 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -57.796 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: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -856.546734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.546734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.146734 (E_RNA) where: Base-Base interactions energy: -480.823 where: short stacking energy: -201.055 Base-Backbone interact. energy: -0.978 local terms energy: -234.345721 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -59.512 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: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -771.960234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.960234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.760234 (E_RNA) where: Base-Base interactions energy: -428.177 where: short stacking energy: -169.700 Base-Backbone interact. energy: -1.761 local terms energy: -199.822042 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -46.573 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: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -782.082005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.082005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.682005 (E_RNA) where: Base-Base interactions energy: -450.557 where: short stacking energy: -170.587 Base-Backbone interact. energy: 1.244 local terms energy: -192.369210 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -40.395 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: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1082.733581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.733581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.533581 (E_RNA) where: Base-Base interactions energy: -646.388 where: short stacking energy: -273.111 Base-Backbone interact. energy: -1.138 local terms energy: -293.007030 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -60.054 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -88.515 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: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1040.243779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.243779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.043779 (E_RNA) where: Base-Base interactions energy: -614.301 where: short stacking energy: -270.363 Base-Backbone interact. energy: -0.962 local terms energy: -282.781493 where: bonds (distance) C4'-P energy: -61.361 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -78.338 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: 213 Temperature: 1.000000 Total energy: -1031.035269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.035269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.835269 (E_RNA) where: Base-Base interactions energy: -610.729 where: short stacking energy: -248.130 Base-Backbone interact. energy: -1.223 local terms energy: -276.883519 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -57.693 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -75.399 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: 213 Temperature: 1.050000 Total energy: -1032.282259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.282259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.282259 (E_RNA) where: Base-Base interactions energy: -601.989 where: short stacking energy: -259.739 Base-Backbone interact. energy: 0.846 local terms energy: -287.139081 where: bonds (distance) C4'-P energy: -55.185 bonds (distance) P-C4' energy: -57.823 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -81.668 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: 213 Temperature: 1.100000 Total energy: -970.420612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.420612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.420612 (E_RNA) where: Base-Base interactions energy: -560.348 where: short stacking energy: -241.342 Base-Backbone interact. energy: 0.113 local terms energy: -266.185794 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -76.159 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: -890.819485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.819485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.819485 (E_RNA) where: Base-Base interactions energy: -512.446 where: short stacking energy: -196.731 Base-Backbone interact. energy: -0.792 local terms energy: -233.582078 where: bonds (distance) C4'-P energy: -55.850 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -57.080 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: 213 Temperature: 1.200000 Total energy: -870.121575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.121575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.721575 (E_RNA) where: Base-Base interactions energy: -494.116 where: short stacking energy: -213.021 Base-Backbone interact. energy: -1.053 local terms energy: -234.552909 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -57.448 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: 213 Temperature: 1.250000 Total energy: -821.342115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.342115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.342115 (E_RNA) where: Base-Base interactions energy: -453.560 where: short stacking energy: -196.051 Base-Backbone interact. energy: -0.014 local terms energy: -223.768280 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -53.116 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: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -818.893720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.893720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.693720 (E_RNA) where: Base-Base interactions energy: -448.677 where: short stacking energy: -193.162 Base-Backbone interact. energy: 0.051 local terms energy: -228.067461 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -56.571 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: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -791.093088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.093088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.693088 (E_RNA) where: Base-Base interactions energy: -441.274 where: short stacking energy: -181.313 Base-Backbone interact. energy: -0.472 local terms energy: -208.946344 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -55.703 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: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1061.044158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.044158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.844158 (E_RNA) where: Base-Base interactions energy: -622.735 where: short stacking energy: -269.340 Base-Backbone interact. energy: 1.064 local terms energy: -297.172250 where: bonds (distance) C4'-P energy: -54.651 bonds (distance) P-C4' energy: -58.380 flat angles C4'-P-C4' energy: -59.758 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -85.265 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: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1031.343932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.343932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.943932 (E_RNA) where: Base-Base interactions energy: -603.417 where: short stacking energy: -276.475 Base-Backbone interact. energy: -0.130 local terms energy: -287.396871 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -62.314 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -90.370 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: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1044.054914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.054914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.854914 (E_RNA) where: Base-Base interactions energy: -638.251 where: short stacking energy: -266.938 Base-Backbone interact. energy: 1.248 local terms energy: -264.852451 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -60.199 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -81.103 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: 214 Temperature: 1.050000 Total energy: -1015.704231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.704231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.504231 (E_RNA) where: Base-Base interactions energy: -598.394 where: short stacking energy: -254.422 Base-Backbone interact. energy: -0.986 local terms energy: -274.125013 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -60.383 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -79.875 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: 214 Temperature: 1.100000 Total energy: -951.752570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.752570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.752570 (E_RNA) where: Base-Base interactions energy: -563.669 where: short stacking energy: -235.810 Base-Backbone interact. energy: -1.610 local terms energy: -242.473407 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -53.515 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -70.728 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: 214 Temperature: 1.150000 Total energy: -945.062904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.062904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.862904 (E_RNA) where: Base-Base interactions energy: -561.547 where: short stacking energy: -232.048 Base-Backbone interact. energy: -0.605 local terms energy: -240.710680 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -67.480 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: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -891.301874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.301874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.101874 (E_RNA) where: Base-Base interactions energy: -515.986 where: short stacking energy: -224.665 Base-Backbone interact. energy: 0.959 local terms energy: -234.075110 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -69.901 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: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -829.103331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.103331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.503331 (E_RNA) where: Base-Base interactions energy: -460.147 where: short stacking energy: -184.684 Base-Backbone interact. energy: -1.455 local terms energy: -228.900973 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -49.938 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: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -781.492644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.492644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.892644 (E_RNA) where: Base-Base interactions energy: -437.530 where: short stacking energy: -182.214 Base-Backbone interact. energy: 0.364 local terms energy: -205.726762 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -44.654 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: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -781.803596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.803596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.403596 (E_RNA) where: Base-Base interactions energy: -447.358 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.802 local terms energy: -193.243627 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -34.894 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: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1037.560439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.560439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.560439 (E_RNA) where: Base-Base interactions energy: -606.367 where: short stacking energy: -278.279 Base-Backbone interact. energy: -0.221 local terms energy: -286.972602 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -60.821 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -82.603 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: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1067.053369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.053369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.853369 (E_RNA) where: Base-Base interactions energy: -624.665 where: short stacking energy: -262.363 Base-Backbone interact. energy: -0.460 local terms energy: -299.727923 where: bonds (distance) C4'-P energy: -60.673 bonds (distance) P-C4' energy: -64.214 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -77.359 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: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1009.304870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.304870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.304870 (E_RNA) where: Base-Base interactions energy: -582.242 where: short stacking energy: -255.461 Base-Backbone interact. energy: -4.226 local terms energy: -278.837553 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -64.245 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -82.084 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: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -956.676420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.676420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.676420 (E_RNA) where: Base-Base interactions energy: -550.653 where: short stacking energy: -231.647 Base-Backbone interact. energy: -1.264 local terms energy: -260.760135 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -65.661 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: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -919.875093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.875093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.875093 (E_RNA) where: Base-Base interactions energy: -542.723 where: short stacking energy: -235.029 Base-Backbone interact. energy: -1.566 local terms energy: -231.586056 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -60.586 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: 215 Temperature: 1.150000 Total energy: -919.786356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.786356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.986356 (E_RNA) where: Base-Base interactions energy: -527.182 where: short stacking energy: -218.075 Base-Backbone interact. energy: 0.030 local terms energy: -255.834789 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -64.809 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: 215 Temperature: 1.200000 Total energy: -943.023363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.023363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.023363 (E_RNA) where: Base-Base interactions energy: -553.942 where: short stacking energy: -236.565 Base-Backbone interact. energy: 0.517 local terms energy: -245.598614 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -71.248 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: 215 Temperature: 1.250000 Total energy: -805.269995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.269995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.069995 (E_RNA) where: Base-Base interactions energy: -448.658 where: short stacking energy: -188.538 Base-Backbone interact. energy: 1.558 local terms energy: -215.969839 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -45.429 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: 215 Temperature: 1.300000 Total energy: -786.623886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.623886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.023886 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -191.929 Base-Backbone interact. energy: 2.094 local terms energy: -220.389717 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -55.385 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -46.555 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: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -759.268106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.268106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.068106 (E_RNA) where: Base-Base interactions energy: -414.680 where: short stacking energy: -171.010 Base-Backbone interact. energy: -0.456 local terms energy: -201.931646 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -47.514 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: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1040.824313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.824313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.624313 (E_RNA) where: Base-Base interactions energy: -616.117 where: short stacking energy: -273.236 Base-Backbone interact. energy: -0.709 local terms energy: -281.798122 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -79.772 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: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1056.742873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.742873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.342873 (E_RNA) where: Base-Base interactions energy: -638.504 where: short stacking energy: -259.664 Base-Backbone interact. energy: -1.013 local terms energy: -276.825848 where: bonds (distance) C4'-P energy: -54.717 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -73.938 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: 216 Temperature: 1.000000 Total energy: -1008.900523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.900523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.900523 (E_RNA) where: Base-Base interactions energy: -592.872 where: short stacking energy: -258.490 Base-Backbone interact. energy: 0.819 local terms energy: -272.847389 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -76.670 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: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -973.016176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.016176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.816176 (E_RNA) where: Base-Base interactions energy: -562.468 where: short stacking energy: -230.979 Base-Backbone interact. energy: -0.723 local terms energy: -267.625732 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -59.485 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -70.140 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: 216 Temperature: 1.100000 Total energy: -900.716408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.716408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.116408 (E_RNA) where: Base-Base interactions energy: -515.060 where: short stacking energy: -219.577 Base-Backbone interact. energy: -1.798 local terms energy: -245.258622 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -64.845 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: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -904.263748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.263748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.263748 (E_RNA) where: Base-Base interactions energy: -517.469 where: short stacking energy: -223.818 Base-Backbone interact. energy: 1.737 local terms energy: -244.531697 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -64.820 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: 216 Temperature: 1.200000 Total energy: -910.331939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.331939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.131939 (E_RNA) where: Base-Base interactions energy: -533.458 where: short stacking energy: -213.913 Base-Backbone interact. energy: -0.447 local terms energy: -234.227373 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -74.851 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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -806.897776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.897776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.097776 (E_RNA) where: Base-Base interactions energy: -454.868 where: short stacking energy: -191.609 Base-Backbone interact. energy: -0.952 local terms energy: -214.276918 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -42.651 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: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -833.130948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.130948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.730948 (E_RNA) where: Base-Base interactions energy: -468.433 where: short stacking energy: -199.195 Base-Backbone interact. energy: -0.927 local terms energy: -223.370972 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -54.291 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: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -785.548495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.548495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.348495 (E_RNA) where: Base-Base interactions energy: -429.619 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.059 local terms energy: -213.670489 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -43.870 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: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1051.937324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.937324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.537324 (E_RNA) where: Base-Base interactions energy: -616.021 where: short stacking energy: -267.118 Base-Backbone interact. energy: -1.771 local terms energy: -293.745181 where: bonds (distance) C4'-P energy: -62.777 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -81.995 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: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1057.645551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.645551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.645551 (E_RNA) where: Base-Base interactions energy: -630.610 where: short stacking energy: -264.492 Base-Backbone interact. energy: -1.382 local terms energy: -281.653795 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -58.427 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -77.303 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: 217 Temperature: 1.000000 Total energy: -1030.207089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.207089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.207089 (E_RNA) where: Base-Base interactions energy: -599.161 where: short stacking energy: -261.965 Base-Backbone interact. energy: -0.257 local terms energy: -286.788954 where: bonds (distance) C4'-P energy: -56.783 bonds (distance) P-C4' energy: -60.154 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -81.261 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: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -960.464657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.464657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.464657 (E_RNA) where: Base-Base interactions energy: -576.963 where: short stacking energy: -239.291 Base-Backbone interact. energy: -1.559 local terms energy: -237.942787 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -63.814 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: 217 Temperature: 1.100000 Total energy: -936.435280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.435280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.235280 (E_RNA) where: Base-Base interactions energy: -529.173 where: short stacking energy: -230.700 Base-Backbone interact. energy: -0.432 local terms energy: -264.630821 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -58.117 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -67.883 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: 217 Temperature: 1.150000 Total energy: -896.676533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.676533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.476533 (E_RNA) where: Base-Base interactions energy: -512.303 where: short stacking energy: -198.081 Base-Backbone interact. energy: -0.845 local terms energy: -241.328556 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -55.664 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: 217 Temperature: 1.200000 Total energy: -859.874491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.874491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.874491 (E_RNA) where: Base-Base interactions energy: -471.397 where: short stacking energy: -185.664 Base-Backbone interact. energy: -1.363 local terms energy: -243.114032 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -53.109 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: 217 Temperature: 1.250000 Total energy: -875.159717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.159717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.159717 (E_RNA) where: Base-Base interactions energy: -499.439 where: short stacking energy: -208.801 Base-Backbone interact. energy: -1.034 local terms energy: -230.687018 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -64.593 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: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -829.595141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.595141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.395141 (E_RNA) where: Base-Base interactions energy: -466.617 where: short stacking energy: -201.014 Base-Backbone interact. energy: -0.924 local terms energy: -219.854232 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -56.575 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: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -770.156143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.156143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.956143 (E_RNA) where: Base-Base interactions energy: -439.970 where: short stacking energy: -184.870 Base-Backbone interact. energy: 2.637 local terms energy: -190.622457 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -43.578 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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1047.683853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.683853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.283853 (E_RNA) where: Base-Base interactions energy: -615.167 where: short stacking energy: -275.739 Base-Backbone interact. energy: -1.171 local terms energy: -290.945155 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -62.980 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -82.792 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: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1041.707554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.707554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.707554 (E_RNA) where: Base-Base interactions energy: -606.280 where: short stacking energy: -258.512 Base-Backbone interact. energy: -2.165 local terms energy: -289.262500 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -59.432 flat angles C4'-P-C4' energy: -63.253 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -72.660 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: 218 Temperature: 1.000000 Total energy: -994.182470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.182470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.782470 (E_RNA) where: Base-Base interactions energy: -586.892 where: short stacking energy: -254.405 Base-Backbone interact. energy: -1.866 local terms energy: -265.023824 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -55.151 flat angles C4'-P-C4' energy: -66.856 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -63.733 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: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -951.792916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.792916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.592916 (E_RNA) where: Base-Base interactions energy: -557.449 where: short stacking energy: -217.073 Base-Backbone interact. energy: 0.276 local terms energy: -252.420586 where: bonds (distance) C4'-P energy: -57.318 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -61.857 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: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -913.471155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.471155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.271155 (E_RNA) where: Base-Base interactions energy: -522.904 where: short stacking energy: -215.597 Base-Backbone interact. energy: 0.109 local terms energy: -248.476063 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -63.075 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: 218 Temperature: 1.150000 Total energy: -913.573761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.573761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.373761 (E_RNA) where: Base-Base interactions energy: -515.743 where: short stacking energy: -223.525 Base-Backbone interact. energy: 0.292 local terms energy: -255.923247 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -66.002 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: 218 Temperature: 1.200000 Total energy: -924.917864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.917864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.517864 (E_RNA) where: Base-Base interactions energy: -536.976 where: short stacking energy: -223.038 Base-Backbone interact. energy: -1.507 local terms energy: -246.034472 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -65.706 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: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -836.250054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.250054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.250054 (E_RNA) where: Base-Base interactions energy: -474.028 where: short stacking energy: -189.478 Base-Backbone interact. energy: -0.738 local terms energy: -217.483739 where: bonds (distance) C4'-P energy: -54.620 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -46.606 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: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -789.449514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.449514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.049514 (E_RNA) where: Base-Base interactions energy: -433.159 where: short stacking energy: -184.756 Base-Backbone interact. energy: 1.556 local terms energy: -217.446628 where: bonds (distance) C4'-P energy: -51.889 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -38.959 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: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -746.419507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.419507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.819507 (E_RNA) where: Base-Base interactions energy: -403.608 where: short stacking energy: -147.725 Base-Backbone interact. energy: 0.108 local terms energy: -204.319269 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -34.495 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: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1065.811272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.811272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.811272 (E_RNA) where: Base-Base interactions energy: -632.635 where: short stacking energy: -278.035 Base-Backbone interact. energy: -0.672 local terms energy: -288.504100 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -55.957 flat angles C4'-P-C4' energy: -61.927 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -80.589 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: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1032.360838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.360838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.360838 (E_RNA) where: Base-Base interactions energy: -610.166 where: short stacking energy: -266.317 Base-Backbone interact. energy: -0.034 local terms energy: -278.160958 where: bonds (distance) C4'-P energy: -56.725 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -77.087 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -995.015229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.015229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.015229 (E_RNA) where: Base-Base interactions energy: -582.216 where: short stacking energy: -237.905 Base-Backbone interact. energy: -1.628 local terms energy: -267.171063 where: bonds (distance) C4'-P energy: -53.852 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -44.178 tors. eta vs tors. theta energy: -66.691 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: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -985.203091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.203091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.803091 (E_RNA) where: Base-Base interactions energy: -592.990 where: short stacking energy: -258.180 Base-Backbone interact. energy: 5.377 local terms energy: -257.189597 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -72.073 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: 219 Temperature: 1.100000 Total energy: -900.780397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.780397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.780397 (E_RNA) where: Base-Base interactions energy: -515.802 where: short stacking energy: -199.832 Base-Backbone interact. energy: -0.540 local terms energy: -240.438347 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -43.297 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: 219 Temperature: 1.150000 Total energy: -892.034863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.034863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.634863 (E_RNA) where: Base-Base interactions energy: -507.809 where: short stacking energy: -196.636 Base-Backbone interact. energy: -0.657 local terms energy: -243.168594 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -58.322 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: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -918.496695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.496695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.296695 (E_RNA) where: Base-Base interactions energy: -524.640 where: short stacking energy: -220.665 Base-Backbone interact. energy: -0.730 local terms energy: -250.926308 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -68.657 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: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -826.151896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.151896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.751896 (E_RNA) where: Base-Base interactions energy: -467.840 where: short stacking energy: -188.237 Base-Backbone interact. energy: -1.588 local terms energy: -216.323769 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -50.874 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: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -808.196100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.196100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.196100 (E_RNA) where: Base-Base interactions energy: -444.875 where: short stacking energy: -160.157 Base-Backbone interact. energy: 0.243 local terms energy: -228.563546 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -51.169 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: 219 Temperature: 1.350000 Total energy: -752.379568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.379568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.579568 (E_RNA) where: Base-Base interactions energy: -414.745 where: short stacking energy: -183.331 Base-Backbone interact. energy: 1.619 local terms energy: -202.454113 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -51.128 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: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1066.254916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.254916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.054916 (E_RNA) where: Base-Base interactions energy: -630.407 where: short stacking energy: -262.225 Base-Backbone interact. energy: -0.254 local terms energy: -293.393804 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -55.624 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -80.011 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: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1027.853935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.853935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.653935 (E_RNA) where: Base-Base interactions energy: -611.561 where: short stacking energy: -254.274 Base-Backbone interact. energy: 0.223 local terms energy: -274.316088 where: bonds (distance) C4'-P energy: -53.904 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -72.910 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: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1018.881402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.881402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.681402 (E_RNA) where: Base-Base interactions energy: -596.042 where: short stacking energy: -257.657 Base-Backbone interact. energy: -0.669 local terms energy: -279.970487 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -80.234 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: 220 Temperature: 1.050000 Total energy: -998.530333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.530333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.330333 (E_RNA) where: Base-Base interactions energy: -576.783 where: short stacking energy: -247.922 Base-Backbone interact. energy: -0.234 local terms energy: -279.313474 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -61.024 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -77.966 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: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -944.333006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.333006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.333006 (E_RNA) where: Base-Base interactions energy: -547.906 where: short stacking energy: -240.002 Base-Backbone interact. energy: -0.948 local terms energy: -251.478953 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -68.221 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: 220 Temperature: 1.150000 Total energy: -917.653146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.653146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.053146 (E_RNA) where: Base-Base interactions energy: -526.153 where: short stacking energy: -225.564 Base-Backbone interact. energy: -0.936 local terms energy: -251.964115 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -67.392 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -932.613918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.613918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.613918 (E_RNA) where: Base-Base interactions energy: -542.970 where: short stacking energy: -218.656 Base-Backbone interact. energy: -0.723 local terms energy: -244.920149 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -74.338 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: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -806.032648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.032648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.832648 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -190.660 Base-Backbone interact. energy: 0.208 local terms energy: -233.646713 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -50.986 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: 220 Temperature: 1.300000 Total energy: -809.695391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.695391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.295391 (E_RNA) where: Base-Base interactions energy: -456.850 where: short stacking energy: -189.808 Base-Backbone interact. energy: -1.327 local terms energy: -211.118680 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -49.999 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: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -803.430195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.430195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.230195 (E_RNA) where: Base-Base interactions energy: -457.376 where: short stacking energy: -180.877 Base-Backbone interact. energy: -0.369 local terms energy: -203.485549 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -47.231 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: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1065.574988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.574988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.374988 (E_RNA) where: Base-Base interactions energy: -638.840 where: short stacking energy: -275.513 Base-Backbone interact. energy: -1.105 local terms energy: -283.429979 where: bonds (distance) C4'-P energy: -51.717 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -62.930 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -83.447 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: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1048.611270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.611270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.611270 (E_RNA) where: Base-Base interactions energy: -608.715 where: short stacking energy: -273.129 Base-Backbone interact. energy: -1.781 local terms energy: -294.115246 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -56.328 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -47.457 tors. eta vs tors. theta energy: -86.429 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: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1028.971920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.971920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.771920 (E_RNA) where: Base-Base interactions energy: -611.836 where: short stacking energy: -281.628 Base-Backbone interact. energy: -0.420 local terms energy: -274.515801 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -82.557 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: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -967.311832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.311832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.111832 (E_RNA) where: Base-Base interactions energy: -558.814 where: short stacking energy: -238.815 Base-Backbone interact. energy: -0.656 local terms energy: -265.641784 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -65.015 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -945.201016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.201016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.201016 (E_RNA) where: Base-Base interactions energy: -533.230 where: short stacking energy: -217.117 Base-Backbone interact. energy: -0.302 local terms energy: -267.669396 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -69.786 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: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -924.703114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.703114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.503114 (E_RNA) where: Base-Base interactions energy: -540.860 where: short stacking energy: -225.579 Base-Backbone interact. energy: -0.886 local terms energy: -240.756992 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -54.155 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -60.321 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: 221 Temperature: 1.200000 Total energy: -847.394489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.394489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.794489 (E_RNA) where: Base-Base interactions energy: -477.195 where: short stacking energy: -202.289 Base-Backbone interact. energy: -0.589 local terms energy: -231.010235 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -55.619 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: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -844.677997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.677997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.077997 (E_RNA) where: Base-Base interactions energy: -490.818 where: short stacking energy: -208.909 Base-Backbone interact. energy: -0.582 local terms energy: -214.677473 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -58.914 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: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -798.160869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.160869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.160869 (E_RNA) where: Base-Base interactions energy: -453.362 where: short stacking energy: -187.788 Base-Backbone interact. energy: -1.052 local terms energy: -199.746375 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -46.641 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: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -814.227990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.227990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.627990 (E_RNA) where: Base-Base interactions energy: -467.473 where: short stacking energy: -183.810 Base-Backbone interact. energy: 0.963 local terms energy: -209.118059 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -48.687 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: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1062.532699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.532699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.332699 (E_RNA) where: Base-Base interactions energy: -617.336 where: short stacking energy: -260.192 Base-Backbone interact. energy: -2.802 local terms energy: -300.194561 where: bonds (distance) C4'-P energy: -63.567 bonds (distance) P-C4' energy: -59.295 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -45.430 tors. eta vs tors. theta energy: -77.383 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: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1073.976960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.976960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.576960 (E_RNA) where: Base-Base interactions energy: -623.984 where: short stacking energy: -262.516 Base-Backbone interact. energy: -0.672 local terms energy: -308.921195 where: bonds (distance) C4'-P energy: -59.439 bonds (distance) P-C4' energy: -60.095 flat angles C4'-P-C4' energy: -60.616 flat angles P-C4'-P energy: -45.933 tors. eta vs tors. theta energy: -82.838 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: 222 Temperature: 1.000000 Total energy: -1018.439682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.439682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.839682 (E_RNA) where: Base-Base interactions energy: -600.496 where: short stacking energy: -256.680 Base-Backbone interact. energy: -1.157 local terms energy: -278.186540 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -80.897 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: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -965.685327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.685327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.485327 (E_RNA) where: Base-Base interactions energy: -553.388 where: short stacking energy: -241.434 Base-Backbone interact. energy: -0.461 local terms energy: -269.636516 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -67.007 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: 222 Temperature: 1.100000 Total energy: -939.058918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.058918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.858918 (E_RNA) where: Base-Base interactions energy: -549.236 where: short stacking energy: -239.066 Base-Backbone interact. energy: -0.719 local terms energy: -246.903397 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -64.125 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: 222 Temperature: 1.150000 Total energy: -899.995044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.995044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.995044 (E_RNA) where: Base-Base interactions energy: -510.829 where: short stacking energy: -216.465 Base-Backbone interact. energy: -1.861 local terms energy: -243.304816 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -59.573 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: 222 Temperature: 1.200000 Total energy: -853.446310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.446310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.046310 (E_RNA) where: Base-Base interactions energy: -479.458 where: short stacking energy: -203.239 Base-Backbone interact. energy: -0.779 local terms energy: -232.809166 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -57.170 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -48.179 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: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -839.387134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.387134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.987134 (E_RNA) where: Base-Base interactions energy: -466.969 where: short stacking energy: -192.880 Base-Backbone interact. energy: -1.065 local terms energy: -230.953861 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -56.644 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: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -785.001195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.001195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.801195 (E_RNA) where: Base-Base interactions energy: -419.449 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.618 local terms energy: -222.733874 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -52.681 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: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -774.927777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.927777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.727777 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -174.430 Base-Backbone interact. energy: -1.017 local terms energy: -204.660099 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -50.964 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: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1070.209018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.209018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.209018 (E_RNA) where: Base-Base interactions energy: -634.854 where: short stacking energy: -264.654 Base-Backbone interact. energy: -1.234 local terms energy: -290.120451 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -62.463 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -81.056 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: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1038.435630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.435630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.835630 (E_RNA) where: Base-Base interactions energy: -615.089 where: short stacking energy: -259.793 Base-Backbone interact. energy: -0.958 local terms energy: -283.788081 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -62.120 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -79.016 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: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1045.189340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.189340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.189340 (E_RNA) where: Base-Base interactions energy: -616.260 where: short stacking energy: -255.300 Base-Backbone interact. energy: -1.704 local terms energy: -283.225323 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -57.892 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -80.032 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: 223 Temperature: 1.050000 Total energy: -958.511612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.511612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.111612 (E_RNA) where: Base-Base interactions energy: -541.527 where: short stacking energy: -222.575 Base-Backbone interact. energy: -1.179 local terms energy: -275.405089 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -60.514 flat angles C4'-P-C4' energy: -60.956 flat angles P-C4'-P energy: -43.063 tors. eta vs tors. theta energy: -65.255 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: 223 Temperature: 1.100000 Total energy: -946.849605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.849605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.649605 (E_RNA) where: Base-Base interactions energy: -536.015 where: short stacking energy: -222.871 Base-Backbone interact. energy: -1.019 local terms energy: -267.615543 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -74.260 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: 223 Temperature: 1.150000 Total energy: -904.054721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.054721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.054721 (E_RNA) where: Base-Base interactions energy: -516.851 where: short stacking energy: -213.952 Base-Backbone interact. energy: -2.962 local terms energy: -240.241641 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -68.309 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: 223 Temperature: 1.200000 Total energy: -848.755231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.755231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.755231 (E_RNA) where: Base-Base interactions energy: -471.469 where: short stacking energy: -194.193 Base-Backbone interact. energy: 0.164 local terms energy: -233.451147 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -51.778 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: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -817.397519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.397519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.997519 (E_RNA) where: Base-Base interactions energy: -472.103 where: short stacking energy: -189.568 Base-Backbone interact. energy: -0.350 local terms energy: -204.544715 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -50.740 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: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -828.699991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.699991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.499991 (E_RNA) where: Base-Base interactions energy: -487.060 where: short stacking energy: -181.155 Base-Backbone interact. energy: 2.028 local terms energy: -210.467574 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -51.590 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: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -780.851746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.851746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.251746 (E_RNA) where: Base-Base interactions energy: -435.519 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.744 local terms energy: -205.989256 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -45.428 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: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1058.978575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.978575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.978575 (E_RNA) where: Base-Base interactions energy: -627.698 where: short stacking energy: -259.718 Base-Backbone interact. energy: 2.434 local terms energy: -289.713999 where: bonds (distance) C4'-P energy: -57.418 bonds (distance) P-C4' energy: -57.123 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -80.695 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: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1045.545221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.545221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.345221 (E_RNA) where: Base-Base interactions energy: -616.585 where: short stacking energy: -259.132 Base-Backbone interact. energy: -2.368 local terms energy: -284.392476 where: bonds (distance) C4'-P energy: -57.918 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -79.209 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: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1041.160771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.160771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.160771 (E_RNA) where: Base-Base interactions energy: -618.822 where: short stacking energy: -269.338 Base-Backbone interact. energy: -2.355 local terms energy: -275.983318 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -76.900 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: 224 Temperature: 1.050000 Total energy: -956.773119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.773119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.573119 (E_RNA) where: Base-Base interactions energy: -551.358 where: short stacking energy: -242.398 Base-Backbone interact. energy: -0.446 local terms energy: -262.769611 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -69.872 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: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -953.054465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.054465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.654465 (E_RNA) where: Base-Base interactions energy: -562.327 where: short stacking energy: -236.570 Base-Backbone interact. energy: -1.448 local terms energy: -248.879838 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -62.720 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: 224 Temperature: 1.150000 Total energy: -902.601202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.601202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.401202 (E_RNA) where: Base-Base interactions energy: -512.088 where: short stacking energy: -214.937 Base-Backbone interact. energy: 0.286 local terms energy: -248.599566 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -60.829 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: 224 Temperature: 1.200000 Total energy: -883.874339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.874339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.674339 (E_RNA) where: Base-Base interactions energy: -514.385 where: short stacking energy: -207.910 Base-Backbone interact. energy: -2.273 local terms energy: -225.016649 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -47.904 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: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -839.065055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.065055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.665055 (E_RNA) where: Base-Base interactions energy: -498.451 where: short stacking energy: -207.402 Base-Backbone interact. energy: 0.899 local terms energy: -201.113233 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -46.137 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: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -809.112536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.112536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.712536 (E_RNA) where: Base-Base interactions energy: -453.781 where: short stacking energy: -167.957 Base-Backbone interact. energy: 1.118 local terms energy: -216.049935 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -46.206 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: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -780.870493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.870493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.670493 (E_RNA) where: Base-Base interactions energy: -439.639 where: short stacking energy: -175.077 Base-Backbone interact. energy: -0.380 local terms energy: -198.651152 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -49.265 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: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1056.074462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.074462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.074462 (E_RNA) where: Base-Base interactions energy: -622.363 where: short stacking energy: -279.050 Base-Backbone interact. energy: -1.666 local terms energy: -288.046109 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -63.134 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -77.617 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: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1057.152773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.152773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.752773 (E_RNA) where: Base-Base interactions energy: -625.385 where: short stacking energy: -270.478 Base-Backbone interact. energy: -0.726 local terms energy: -290.641142 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -57.504 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -87.320 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: 225 Temperature: 1.000000 Total energy: -1018.291324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.291324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.291324 (E_RNA) where: Base-Base interactions energy: -604.649 where: short stacking energy: -251.996 Base-Backbone interact. energy: 1.449 local terms energy: -271.091316 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -59.895 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -72.897 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: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -953.018593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.018593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.618593 (E_RNA) where: Base-Base interactions energy: -549.496 where: short stacking energy: -236.185 Base-Backbone interact. energy: -1.477 local terms energy: -261.646219 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -67.296 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: 225 Temperature: 1.100000 Total energy: -915.112230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.112230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.512230 (E_RNA) where: Base-Base interactions energy: -527.612 where: short stacking energy: -206.480 Base-Backbone interact. energy: -1.450 local terms energy: -247.450276 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -64.053 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: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -941.959744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.959744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.759744 (E_RNA) where: Base-Base interactions energy: -542.285 where: short stacking energy: -233.493 Base-Backbone interact. energy: -2.399 local terms energy: -264.075479 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -62.302 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -76.221 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: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -869.401923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.401923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.001923 (E_RNA) where: Base-Base interactions energy: -504.455 where: short stacking energy: -192.428 Base-Backbone interact. energy: -0.522 local terms energy: -224.024375 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -47.655 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: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -842.996948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.996948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.796948 (E_RNA) where: Base-Base interactions energy: -467.917 where: short stacking energy: -199.312 Base-Backbone interact. energy: 3.206 local terms energy: -236.085900 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -58.078 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: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -805.682292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.682292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.482292 (E_RNA) where: Base-Base interactions energy: -451.288 where: short stacking energy: -164.292 Base-Backbone interact. energy: -1.371 local terms energy: -210.822944 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.326 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: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -791.225684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.225684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.625684 (E_RNA) where: Base-Base interactions energy: -449.631 where: short stacking energy: -172.353 Base-Backbone interact. energy: -1.825 local terms energy: -210.169664 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -51.542 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: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1079.816654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.816654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.816654 (E_RNA) where: Base-Base interactions energy: -641.037 where: short stacking energy: -281.421 Base-Backbone interact. energy: -0.869 local terms energy: -293.911229 where: bonds (distance) C4'-P energy: -56.496 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -82.601 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: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1038.291576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.291576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.091576 (E_RNA) where: Base-Base interactions energy: -628.290 where: short stacking energy: -263.970 Base-Backbone interact. energy: -0.903 local terms energy: -266.898137 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -76.813 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: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1018.776285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.776285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.776285 (E_RNA) where: Base-Base interactions energy: -616.540 where: short stacking energy: -259.183 Base-Backbone interact. energy: 0.670 local terms energy: -258.906023 where: bonds (distance) C4'-P energy: -52.585 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -80.206 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: 226 Temperature: 1.050000 Total energy: -973.521093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.521093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.321093 (E_RNA) where: Base-Base interactions energy: -566.434 where: short stacking energy: -236.144 Base-Backbone interact. energy: -0.254 local terms energy: -264.632905 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -65.337 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: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -965.139992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.139992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.739992 (E_RNA) where: Base-Base interactions energy: -568.470 where: short stacking energy: -242.158 Base-Backbone interact. energy: 1.869 local terms energy: -258.138710 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -69.996 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: 226 Temperature: 1.150000 Total energy: -893.377785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.377785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.977785 (E_RNA) where: Base-Base interactions energy: -500.886 where: short stacking energy: -213.392 Base-Backbone interact. energy: -0.261 local terms energy: -251.831202 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -58.285 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: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -865.567832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.567832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.567832 (E_RNA) where: Base-Base interactions energy: -473.883 where: short stacking energy: -183.018 Base-Backbone interact. energy: -1.019 local terms energy: -246.665924 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -53.588 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -51.509 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: 226 Temperature: 1.250000 Total energy: -831.810524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.810524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.010524 (E_RNA) where: Base-Base interactions energy: -485.266 where: short stacking energy: -193.847 Base-Backbone interact. energy: 2.850 local terms energy: -212.594468 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -49.764 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: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -824.111441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.111441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.511441 (E_RNA) where: Base-Base interactions energy: -472.558 where: short stacking energy: -181.937 Base-Backbone interact. energy: -0.809 local terms energy: -212.144876 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -51.007 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: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -786.174630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.174630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.774630 (E_RNA) where: Base-Base interactions energy: -451.123 where: short stacking energy: -165.445 Base-Backbone interact. energy: -1.728 local terms energy: -192.923067 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -40.244 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: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1082.435876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.435876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.235876 (E_RNA) where: Base-Base interactions energy: -638.168 where: short stacking energy: -259.612 Base-Backbone interact. energy: -0.170 local terms energy: -301.898101 where: bonds (distance) C4'-P energy: -59.847 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -62.895 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -79.937 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: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1051.941065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.941065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.941065 (E_RNA) where: Base-Base interactions energy: -628.098 where: short stacking energy: -287.349 Base-Backbone interact. energy: -0.560 local terms energy: -279.283421 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -63.553 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -80.201 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: 227 Temperature: 1.000000 Total energy: -1032.997474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.997474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.797474 (E_RNA) where: Base-Base interactions energy: -600.841 where: short stacking energy: -252.578 Base-Backbone interact. energy: 1.296 local terms energy: -291.251777 where: bonds (distance) C4'-P energy: -55.416 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -85.714 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: 227 Temperature: 1.050000 Total energy: -996.039194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.039194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.639194 (E_RNA) where: Base-Base interactions energy: -591.183 where: short stacking energy: -255.723 Base-Backbone interact. energy: -0.094 local terms energy: -264.362662 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -77.122 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: 227 Temperature: 1.100000 Total energy: -932.620784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.620784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.620784 (E_RNA) where: Base-Base interactions energy: -554.939 where: short stacking energy: -227.623 Base-Backbone interact. energy: -1.261 local terms energy: -232.420707 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -67.054 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: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -872.073120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.073120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.073120 (E_RNA) where: Base-Base interactions energy: -493.167 where: short stacking energy: -206.700 Base-Backbone interact. energy: -1.471 local terms energy: -233.434852 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -52.987 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: 227 Temperature: 1.200000 Total energy: -867.059173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.059173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.659173 (E_RNA) where: Base-Base interactions energy: -500.011 where: short stacking energy: -210.362 Base-Backbone interact. energy: -0.184 local terms energy: -226.464328 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -57.031 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: 227 Temperature: 1.250000 Total energy: -824.822073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.822073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.822073 (E_RNA) where: Base-Base interactions energy: -478.001 where: short stacking energy: -211.836 Base-Backbone interact. energy: 3.137 local terms energy: -205.957419 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -57.670 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: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -810.322206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.322206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.922206 (E_RNA) where: Base-Base interactions energy: -449.840 where: short stacking energy: -178.242 Base-Backbone interact. energy: -0.935 local terms energy: -219.148069 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -54.526 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: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -723.352886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.352886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.552886 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.566 local terms energy: -189.289996 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -39.204 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: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1071.299934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.299934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.099934 (E_RNA) where: Base-Base interactions energy: -630.316 where: short stacking energy: -272.187 Base-Backbone interact. energy: -1.481 local terms energy: -297.303380 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -58.971 flat angles C4'-P-C4' energy: -62.488 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -80.592 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: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1054.465991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.465991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.465991 (E_RNA) where: Base-Base interactions energy: -617.792 where: short stacking energy: -267.986 Base-Backbone interact. energy: -1.072 local terms energy: -291.601950 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -57.705 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -85.255 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: 228 Temperature: 1.000000 Total energy: -1036.956185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.956185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.956185 (E_RNA) where: Base-Base interactions energy: -612.302 where: short stacking energy: -261.743 Base-Backbone interact. energy: -0.539 local terms energy: -280.114980 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -56.857 flat angles C4'-P-C4' energy: -61.584 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -73.480 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: 228 Temperature: 1.050000 Total energy: -981.453689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.453689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.053689 (E_RNA) where: Base-Base interactions energy: -577.705 where: short stacking energy: -223.954 Base-Backbone interact. energy: -1.373 local terms energy: -261.976108 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -69.370 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: 228 Temperature: 1.100000 Total energy: -871.900746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.900746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.900746 (E_RNA) where: Base-Base interactions energy: -508.004 where: short stacking energy: -204.754 Base-Backbone interact. energy: -1.853 local terms energy: -218.043698 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -44.472 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: 228 Temperature: 1.150000 Total energy: -915.235290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.235290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.235290 (E_RNA) where: Base-Base interactions energy: -537.856 where: short stacking energy: -218.425 Base-Backbone interact. energy: -1.084 local terms energy: -232.295438 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -58.070 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: 228 Temperature: 1.200000 Total energy: -868.671485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.671485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.271485 (E_RNA) where: Base-Base interactions energy: -489.259 where: short stacking energy: -209.216 Base-Backbone interact. energy: -0.285 local terms energy: -238.727731 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -58.590 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: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -815.613486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.613486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.613486 (E_RNA) where: Base-Base interactions energy: -462.660 where: short stacking energy: -198.114 Base-Backbone interact. energy: 1.398 local terms energy: -210.351139 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -51.907 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: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -828.332792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.332792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.132792 (E_RNA) where: Base-Base interactions energy: -467.082 where: short stacking energy: -185.545 Base-Backbone interact. energy: -0.785 local terms energy: -218.266449 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -47.331 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: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -745.021987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.021987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.621987 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -172.198 Base-Backbone interact. energy: -1.360 local terms energy: -201.558323 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -34.136 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: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1085.590767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.590767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.590767 (E_RNA) where: Base-Base interactions energy: -646.655 where: short stacking energy: -274.626 Base-Backbone interact. energy: -1.467 local terms energy: -293.469107 where: bonds (distance) C4'-P energy: -54.407 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -74.902 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: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1031.320246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.320246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.320246 (E_RNA) where: Base-Base interactions energy: -614.447 where: short stacking energy: -267.748 Base-Backbone interact. energy: 0.322 local terms energy: -273.194695 where: bonds (distance) C4'-P energy: -57.743 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -75.799 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1032.489769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.489769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.089769 (E_RNA) where: Base-Base interactions energy: -590.834 where: short stacking energy: -243.444 Base-Backbone interact. energy: -1.378 local terms energy: -299.878198 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -62.307 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -80.964 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: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1014.932077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.932077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.532077 (E_RNA) where: Base-Base interactions energy: -610.123 where: short stacking energy: -257.624 Base-Backbone interact. energy: -2.239 local terms energy: -262.170142 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -70.924 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: 229 Temperature: 1.100000 Total energy: -906.609885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.609885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.609885 (E_RNA) where: Base-Base interactions energy: -533.935 where: short stacking energy: -202.010 Base-Backbone interact. energy: -1.316 local terms energy: -227.358799 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -52.065 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: 229 Temperature: 1.150000 Total energy: -949.625204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.625204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.425204 (E_RNA) where: Base-Base interactions energy: -532.986 where: short stacking energy: -221.990 Base-Backbone interact. energy: -0.561 local terms energy: -273.877788 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -74.291 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: 229 Temperature: 1.200000 Total energy: -903.367538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.367538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.167538 (E_RNA) where: Base-Base interactions energy: -520.328 where: short stacking energy: -228.851 Base-Backbone interact. energy: -0.854 local terms energy: -239.985505 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -62.454 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: 229 Temperature: 1.250000 Total energy: -843.007552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.007552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.407552 (E_RNA) where: Base-Base interactions energy: -479.498 where: short stacking energy: -191.061 Base-Backbone interact. energy: -0.836 local terms energy: -224.073438 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -55.366 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -786.097948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.097948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.897948 (E_RNA) where: Base-Base interactions energy: -439.094 where: short stacking energy: -180.615 Base-Backbone interact. energy: -0.038 local terms energy: -204.765834 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -46.654 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: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -754.978340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.978340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.578340 (E_RNA) where: Base-Base interactions energy: -407.297 where: short stacking energy: -151.798 Base-Backbone interact. energy: -0.292 local terms energy: -206.988843 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -38.696 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: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1090.636735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.636735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.636735 (E_RNA) where: Base-Base interactions energy: -655.286 where: short stacking energy: -290.489 Base-Backbone interact. energy: -1.226 local terms energy: -290.124671 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -84.641 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: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1001.167036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.167036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.167036 (E_RNA) where: Base-Base interactions energy: -579.483 where: short stacking energy: -246.369 Base-Backbone interact. energy: 0.128 local terms energy: -277.811802 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -63.130 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -80.814 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: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1021.783039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.783039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.383039 (E_RNA) where: Base-Base interactions energy: -601.695 where: short stacking energy: -267.566 Base-Backbone interact. energy: 0.677 local terms energy: -280.364657 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -59.576 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -84.693 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1010.238358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.238358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.038358 (E_RNA) where: Base-Base interactions energy: -600.575 where: short stacking energy: -240.060 Base-Backbone interact. energy: -1.892 local terms energy: -265.570957 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -70.476 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: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -940.187750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.187750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.187750 (E_RNA) where: Base-Base interactions energy: -536.011 where: short stacking energy: -244.467 Base-Backbone interact. energy: -0.841 local terms energy: -259.336476 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -76.687 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: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -916.013072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.013072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.413072 (E_RNA) where: Base-Base interactions energy: -519.563 where: short stacking energy: -226.946 Base-Backbone interact. energy: -1.160 local terms energy: -256.689293 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -61.287 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -69.407 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: 230 Temperature: 1.200000 Total energy: -892.466568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.466568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.466568 (E_RNA) where: Base-Base interactions energy: -534.151 where: short stacking energy: -222.904 Base-Backbone interact. energy: -0.010 local terms energy: -214.305124 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -55.841 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: 230 Temperature: 1.250000 Total energy: -852.156131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.156131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.556131 (E_RNA) where: Base-Base interactions energy: -503.488 where: short stacking energy: -195.304 Base-Backbone interact. energy: -1.012 local terms energy: -209.056882 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -795.618399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.618399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.418399 (E_RNA) where: Base-Base interactions energy: -450.493 where: short stacking energy: -183.049 Base-Backbone interact. energy: 0.634 local terms energy: -203.559545 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -41.577 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: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -755.758715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.758715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.558715 (E_RNA) where: Base-Base interactions energy: -421.692 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.150 local terms energy: -191.716872 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -44.480 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: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1089.897119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.897119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.897119 (E_RNA) where: Base-Base interactions energy: -651.907 where: short stacking energy: -272.678 Base-Backbone interact. energy: -0.778 local terms energy: -293.212242 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -61.952 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -77.715 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: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1054.706599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.706599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.506599 (E_RNA) where: Base-Base interactions energy: -621.184 where: short stacking energy: -270.989 Base-Backbone interact. energy: -0.791 local terms energy: -290.531450 where: bonds (distance) C4'-P energy: -53.766 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -65.806 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -84.645 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: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -996.706340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.706340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.706340 (E_RNA) where: Base-Base interactions energy: -574.536 where: short stacking energy: -244.515 Base-Backbone interact. energy: -2.485 local terms energy: -275.684919 where: bonds (distance) C4'-P energy: -54.401 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -70.016 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: 231 Temperature: 1.050000 Total energy: -1004.608822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.608822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.208822 (E_RNA) where: Base-Base interactions energy: -604.333 where: short stacking energy: -258.533 Base-Backbone interact. energy: -1.145 local terms energy: -258.730973 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -76.412 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: 231 Temperature: 1.100000 Total energy: -927.453322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.453322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.453322 (E_RNA) where: Base-Base interactions energy: -537.202 where: short stacking energy: -240.650 Base-Backbone interact. energy: -0.716 local terms energy: -245.535376 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -72.883 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: 231 Temperature: 1.150000 Total energy: -887.888368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.888368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.888368 (E_RNA) where: Base-Base interactions energy: -505.733 where: short stacking energy: -207.114 Base-Backbone interact. energy: 0.509 local terms energy: -238.664224 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -58.278 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: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -883.719368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.719368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.519368 (E_RNA) where: Base-Base interactions energy: -513.260 where: short stacking energy: -202.626 Base-Backbone interact. energy: -1.504 local terms energy: -226.754804 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -53.346 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: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -813.276480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.276480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.676480 (E_RNA) where: Base-Base interactions energy: -465.014 where: short stacking energy: -175.797 Base-Backbone interact. energy: -0.929 local terms energy: -208.734151 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -50.257 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: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -829.530786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.530786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.130786 (E_RNA) where: Base-Base interactions energy: -455.424 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.780 local terms energy: -232.926822 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -51.952 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: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -786.012915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.012915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.412915 (E_RNA) where: Base-Base interactions energy: -427.309 where: short stacking energy: -176.215 Base-Backbone interact. energy: -0.666 local terms energy: -219.437890 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -46.299 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: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1093.004012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.004012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.004012 (E_RNA) where: Base-Base interactions energy: -653.314 where: short stacking energy: -290.529 Base-Backbone interact. energy: -2.078 local terms energy: -293.612562 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -45.191 tors. eta vs tors. theta energy: -82.741 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1028.482809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.482809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.282809 (E_RNA) where: Base-Base interactions energy: -604.772 where: short stacking energy: -263.935 Base-Backbone interact. energy: -2.410 local terms energy: -279.101038 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -66.416 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -76.249 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: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1005.229204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.229204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.029204 (E_RNA) where: Base-Base interactions energy: -590.942 where: short stacking energy: -256.093 Base-Backbone interact. energy: -1.496 local terms energy: -270.591186 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -43.669 tors. eta vs tors. theta energy: -71.300 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: 232 Temperature: 1.050000 Total energy: -966.355830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.355830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.155830 (E_RNA) where: Base-Base interactions energy: -570.750 where: short stacking energy: -228.181 Base-Backbone interact. energy: 1.089 local terms energy: -254.494620 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -67.486 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: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -911.144616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.144616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.944616 (E_RNA) where: Base-Base interactions energy: -522.456 where: short stacking energy: -226.041 Base-Backbone interact. energy: 2.181 local terms energy: -248.669826 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -60.655 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: 232 Temperature: 1.150000 Total energy: -908.249067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.249067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.049067 (E_RNA) where: Base-Base interactions energy: -521.424 where: short stacking energy: -220.014 Base-Backbone interact. energy: 0.240 local terms energy: -244.864967 where: bonds (distance) C4'-P energy: -57.312 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -56.397 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: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -868.708818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.708818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.108818 (E_RNA) where: Base-Base interactions energy: -505.436 where: short stacking energy: -219.746 Base-Backbone interact. energy: -0.940 local terms energy: -223.733710 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -51.403 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: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -828.713529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.713529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.113529 (E_RNA) where: Base-Base interactions energy: -466.760 where: short stacking energy: -195.241 Base-Backbone interact. energy: -0.308 local terms energy: -223.045265 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -45.883 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: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -791.546983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.546983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.746983 (E_RNA) where: Base-Base interactions energy: -442.944 where: short stacking energy: -187.481 Base-Backbone interact. energy: 0.795 local terms energy: -212.598018 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -47.588 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: 232 Temperature: 1.350000 Total energy: -782.758538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.758538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.958538 (E_RNA) where: Base-Base interactions energy: -451.314 where: short stacking energy: -185.611 Base-Backbone interact. energy: -0.669 local terms energy: -193.975457 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -41.811 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: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1091.077488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.077488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.877488 (E_RNA) where: Base-Base interactions energy: -642.716 where: short stacking energy: -262.648 Base-Backbone interact. energy: -1.670 local terms energy: -304.491401 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -67.751 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -79.581 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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1028.028675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.028675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.828675 (E_RNA) where: Base-Base interactions energy: -600.680 where: short stacking energy: -250.937 Base-Backbone interact. energy: -1.919 local terms energy: -283.230511 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -62.440 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -76.648 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: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1014.539841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.539841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.539841 (E_RNA) where: Base-Base interactions energy: -592.495 where: short stacking energy: -253.609 Base-Backbone interact. energy: -0.762 local terms energy: -277.282757 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -56.477 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -74.090 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: 233 Temperature: 1.050000 Total energy: -992.258151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.258151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.058151 (E_RNA) where: Base-Base interactions energy: -573.014 where: short stacking energy: -261.582 Base-Backbone interact. energy: -1.330 local terms energy: -275.714458 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -61.407 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -76.784 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: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -938.022429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.022429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.622429 (E_RNA) where: Base-Base interactions energy: -543.960 where: short stacking energy: -237.305 Base-Backbone interact. energy: 0.073 local terms energy: -253.734964 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -74.660 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: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -906.828858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.828858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.628858 (E_RNA) where: Base-Base interactions energy: -514.500 where: short stacking energy: -211.510 Base-Backbone interact. energy: -1.137 local terms energy: -248.991998 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -65.864 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: 233 Temperature: 1.200000 Total energy: -890.195963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.195963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.995963 (E_RNA) where: Base-Base interactions energy: -504.339 where: short stacking energy: -206.662 Base-Backbone interact. energy: 0.989 local terms energy: -244.646269 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -60.560 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: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -820.048085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.048085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.448085 (E_RNA) where: Base-Base interactions energy: -450.109 where: short stacking energy: -187.617 Base-Backbone interact. energy: -0.875 local terms energy: -230.464011 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -833.652166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.652166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.452166 (E_RNA) where: Base-Base interactions energy: -492.558 where: short stacking energy: -204.777 Base-Backbone interact. energy: 0.165 local terms energy: -199.058547 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -49.173 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: 233 Temperature: 1.350000 Total energy: -790.021939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.021939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.821939 (E_RNA) where: Base-Base interactions energy: -429.543 where: short stacking energy: -173.931 Base-Backbone interact. energy: 0.651 local terms energy: -227.929627 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -45.730 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: 234 Temperature: 0.900000 Total energy: -1072.165020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.165020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.165020 (E_RNA) where: Base-Base interactions energy: -621.987 where: short stacking energy: -261.500 Base-Backbone interact. energy: -1.424 local terms energy: -304.753274 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -60.455 flat angles C4'-P-C4' energy: -69.309 flat angles P-C4'-P energy: -45.095 tors. eta vs tors. theta energy: -80.582 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1035.756112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.756112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.756112 (E_RNA) where: Base-Base interactions energy: -601.416 where: short stacking energy: -259.019 Base-Backbone interact. energy: -1.690 local terms energy: -288.649729 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -61.294 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -41.833 tors. eta vs tors. theta energy: -82.219 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: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1028.258035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.258035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.058035 (E_RNA) where: Base-Base interactions energy: -607.886 where: short stacking energy: -255.453 Base-Backbone interact. energy: 1.332 local terms energy: -279.504491 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -45.421 tors. eta vs tors. theta energy: -76.659 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: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -988.553236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.553236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.553236 (E_RNA) where: Base-Base interactions energy: -583.072 where: short stacking energy: -259.818 Base-Backbone interact. energy: 0.347 local terms energy: -261.828575 where: bonds (distance) C4'-P energy: -55.190 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -60.945 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -74.270 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: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -954.210996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.210996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.810996 (E_RNA) where: Base-Base interactions energy: -555.162 where: short stacking energy: -235.751 Base-Backbone interact. energy: -3.544 local terms energy: -255.104877 where: bonds (distance) C4'-P energy: -52.218 bonds (distance) P-C4' energy: -56.036 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -66.398 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: 234 Temperature: 1.150000 Total energy: -891.786881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.786881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.786881 (E_RNA) where: Base-Base interactions energy: -511.781 where: short stacking energy: -211.608 Base-Backbone interact. energy: -1.027 local terms energy: -234.978751 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -52.270 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: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -867.080569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.080569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.880569 (E_RNA) where: Base-Base interactions energy: -493.150 where: short stacking energy: -197.058 Base-Backbone interact. energy: -1.568 local terms energy: -230.163256 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -55.407 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: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -810.888123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.888123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.688123 (E_RNA) where: Base-Base interactions energy: -437.935 where: short stacking energy: -186.499 Base-Backbone interact. energy: -0.035 local terms energy: -230.717479 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -54.801 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: 234 Temperature: 1.300000 Total energy: -826.751189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.751189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.151189 (E_RNA) where: Base-Base interactions energy: -462.552 where: short stacking energy: -169.499 Base-Backbone interact. energy: 0.233 local terms energy: -225.831421 where: bonds (distance) C4'-P energy: -54.766 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -45.443 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: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -755.434823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.434823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.034823 (E_RNA) where: Base-Base interactions energy: -401.281 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.112 local terms energy: -213.642397 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -32.931 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: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1095.910667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.910667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.710667 (E_RNA) where: Base-Base interactions energy: -661.360 where: short stacking energy: -286.646 Base-Backbone interact. energy: -0.102 local terms energy: -292.249318 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -69.307 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -80.393 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1038.721496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.721496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.521496 (E_RNA) where: Base-Base interactions energy: -598.903 where: short stacking energy: -248.647 Base-Backbone interact. energy: -1.224 local terms energy: -296.393560 where: bonds (distance) C4'-P energy: -54.305 bonds (distance) P-C4' energy: -59.753 flat angles C4'-P-C4' energy: -65.329 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -80.280 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1004.791841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.791841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.791841 (E_RNA) where: Base-Base interactions energy: -608.629 where: short stacking energy: -247.071 Base-Backbone interact. energy: -1.106 local terms energy: -251.057288 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -73.750 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: 235 Temperature: 1.050000 Total energy: -982.608927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.608927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.208927 (E_RNA) where: Base-Base interactions energy: -572.803 where: short stacking energy: -240.769 Base-Backbone interact. energy: -3.530 local terms energy: -265.875321 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -72.846 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: 235 Temperature: 1.100000 Total energy: -957.483776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.483776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.483776 (E_RNA) where: Base-Base interactions energy: -555.977 where: short stacking energy: -233.937 Base-Backbone interact. energy: -0.185 local terms energy: -257.321917 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -64.893 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: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -910.132468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.132468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.132468 (E_RNA) where: Base-Base interactions energy: -533.645 where: short stacking energy: -210.350 Base-Backbone interact. energy: -0.565 local terms energy: -231.922770 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -53.706 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -49.471 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: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -887.315795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.315795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.915795 (E_RNA) where: Base-Base interactions energy: -509.393 where: short stacking energy: -216.478 Base-Backbone interact. energy: -0.330 local terms energy: -237.192358 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -54.945 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: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -838.500067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.500067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.300067 (E_RNA) where: Base-Base interactions energy: -470.897 where: short stacking energy: -177.340 Base-Backbone interact. energy: 1.148 local terms energy: -226.550487 where: bonds (distance) C4'-P energy: -56.043 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -43.581 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: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -787.317807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.317807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.917807 (E_RNA) where: Base-Base interactions energy: -442.841 where: short stacking energy: -179.194 Base-Backbone interact. energy: 0.602 local terms energy: -204.679153 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -40.883 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: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -777.050427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.050427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.450427 (E_RNA) where: Base-Base interactions energy: -427.760 where: short stacking energy: -173.872 Base-Backbone interact. energy: 0.212 local terms energy: -210.903359 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -40.501 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: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1080.585656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.585656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.385656 (E_RNA) where: Base-Base interactions energy: -641.216 where: short stacking energy: -269.839 Base-Backbone interact. energy: -0.401 local terms energy: -296.768440 where: bonds (distance) C4'-P energy: -55.518 bonds (distance) P-C4' energy: -60.290 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -79.465 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: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1051.585372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.585372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.785372 (E_RNA) where: Base-Base interactions energy: -631.057 where: short stacking energy: -273.737 Base-Backbone interact. energy: -0.461 local terms energy: -283.267227 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -86.825 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: 236 Temperature: 1.000000 Total energy: -1017.782932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.782932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.382932 (E_RNA) where: Base-Base interactions energy: -610.360 where: short stacking energy: -252.908 Base-Backbone interact. energy: -0.998 local terms energy: -266.025169 where: bonds (distance) C4'-P energy: -55.597 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -76.428 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: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -971.338378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.338378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.138378 (E_RNA) where: Base-Base interactions energy: -572.030 where: short stacking energy: -234.318 Base-Backbone interact. energy: -1.317 local terms energy: -255.791409 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -70.023 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: 236 Temperature: 1.100000 Total energy: -969.558073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.558073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.158073 (E_RNA) where: Base-Base interactions energy: -565.088 where: short stacking energy: -234.073 Base-Backbone interact. energy: -1.587 local terms energy: -262.482675 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -59.761 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -65.891 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: 236 Temperature: 1.150000 Total energy: -925.514176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.514176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.314176 (E_RNA) where: Base-Base interactions energy: -529.731 where: short stacking energy: -220.036 Base-Backbone interact. energy: 1.298 local terms energy: -254.881146 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -65.150 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: 236 Temperature: 1.200000 Total energy: -901.261375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.261375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.861375 (E_RNA) where: Base-Base interactions energy: -513.467 where: short stacking energy: -205.812 Base-Backbone interact. energy: -2.340 local terms energy: -245.053582 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -59.756 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: 236 Temperature: 1.250000 Total energy: -832.190781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.190781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.990781 (E_RNA) where: Base-Base interactions energy: -477.145 where: short stacking energy: -181.984 Base-Backbone interact. energy: 1.042 local terms energy: -213.887856 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -45.012 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: 236 Temperature: 1.300000 Total energy: -789.808347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.808347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.608347 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -181.829 Base-Backbone interact. energy: 2.385 local terms energy: -208.960216 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -52.620 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: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -768.774646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.774646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.374646 (E_RNA) where: Base-Base interactions energy: -416.848 where: short stacking energy: -157.600 Base-Backbone interact. energy: -1.779 local terms energy: -209.747961 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -45.961 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: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1082.230839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.230839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.230839 (E_RNA) where: Base-Base interactions energy: -631.715 where: short stacking energy: -271.506 Base-Backbone interact. energy: -1.008 local terms energy: -305.508205 where: bonds (distance) C4'-P energy: -58.272 bonds (distance) P-C4' energy: -63.293 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -83.212 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1039.390423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.390423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.190423 (E_RNA) where: Base-Base interactions energy: -614.450 where: short stacking energy: -259.415 Base-Backbone interact. energy: -1.085 local terms energy: -281.655009 where: bonds (distance) C4'-P energy: -59.109 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -63.843 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -74.867 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: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -999.304668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.304668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.904668 (E_RNA) where: Base-Base interactions energy: -601.715 where: short stacking energy: -246.135 Base-Backbone interact. energy: -2.083 local terms energy: -255.106676 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -70.028 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: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -945.008811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.008811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.008811 (E_RNA) where: Base-Base interactions energy: -569.700 where: short stacking energy: -226.549 Base-Backbone interact. energy: -0.525 local terms energy: -230.784343 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -61.259 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: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -949.536925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.536925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.336925 (E_RNA) where: Base-Base interactions energy: -545.950 where: short stacking energy: -229.714 Base-Backbone interact. energy: -1.909 local terms energy: -259.478700 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -71.314 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: 237 Temperature: 1.150000 Total energy: -934.102067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.102067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.102067 (E_RNA) where: Base-Base interactions energy: -534.877 where: short stacking energy: -218.535 Base-Backbone interact. energy: -1.138 local terms energy: -254.087456 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -72.544 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: 237 Temperature: 1.200000 Total energy: -871.018887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.018887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.618887 (E_RNA) where: Base-Base interactions energy: -493.623 where: short stacking energy: -196.885 Base-Backbone interact. energy: -0.817 local terms energy: -236.178620 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -59.764 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: 237 Temperature: 1.250000 Total energy: -855.213628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.213628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.013628 (E_RNA) where: Base-Base interactions energy: -479.166 where: short stacking energy: -195.278 Base-Backbone interact. energy: -1.830 local terms energy: -232.018085 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -57.583 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: 237 Temperature: 1.300000 Total energy: -792.476308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.476308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.676308 (E_RNA) where: Base-Base interactions energy: -441.733 where: short stacking energy: -185.609 Base-Backbone interact. energy: -2.009 local terms energy: -211.933743 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -47.040 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: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -761.354713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.354713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.754713 (E_RNA) where: Base-Base interactions energy: -422.740 where: short stacking energy: -172.579 Base-Backbone interact. energy: 2.767 local terms energy: -202.782391 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -38.892 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: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1075.908666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.908666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.908666 (E_RNA) where: Base-Base interactions energy: -628.866 where: short stacking energy: -253.231 Base-Backbone interact. energy: -0.677 local terms energy: -302.365319 where: bonds (distance) C4'-P energy: -62.881 bonds (distance) P-C4' energy: -63.211 flat angles C4'-P-C4' energy: -56.967 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -74.812 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: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1040.196740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.196740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.196740 (E_RNA) where: Base-Base interactions energy: -613.989 where: short stacking energy: -254.858 Base-Backbone interact. energy: -2.486 local terms energy: -279.721955 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -63.715 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -78.892 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: 238 Temperature: 1.000000 Total energy: -1001.357107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.357107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.357107 (E_RNA) where: Base-Base interactions energy: -595.034 where: short stacking energy: -239.609 Base-Backbone interact. energy: 0.302 local terms energy: -262.625125 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -71.781 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: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -978.498349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.498349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.698349 (E_RNA) where: Base-Base interactions energy: -571.118 where: short stacking energy: -236.599 Base-Backbone interact. energy: -0.324 local terms energy: -270.256024 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -64.143 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -70.888 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: 238 Temperature: 1.100000 Total energy: -941.172312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.172312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.172312 (E_RNA) where: Base-Base interactions energy: -541.478 where: short stacking energy: -226.093 Base-Backbone interact. energy: -0.009 local terms energy: -255.685773 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -63.685 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: 238 Temperature: 1.150000 Total energy: -946.119466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.119466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.919466 (E_RNA) where: Base-Base interactions energy: -550.537 where: short stacking energy: -202.251 Base-Backbone interact. energy: 5.417 local terms energy: -258.799412 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -60.317 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -64.433 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: 238 Temperature: 1.200000 Total energy: -883.320976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.320976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.720976 (E_RNA) where: Base-Base interactions energy: -501.400 where: short stacking energy: -210.840 Base-Backbone interact. energy: 1.421 local terms energy: -244.741893 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -58.103 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: 238 Temperature: 1.250000 Total energy: -857.483744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.483744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.683744 (E_RNA) where: Base-Base interactions energy: -485.811 where: short stacking energy: -201.004 Base-Backbone interact. energy: -1.675 local terms energy: -233.196864 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -55.446 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: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -785.296574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.296574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.696574 (E_RNA) where: Base-Base interactions energy: -454.276 where: short stacking energy: -192.403 Base-Backbone interact. energy: -1.066 local terms energy: -191.354939 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -46.945 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: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -764.339579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.339579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.939579 (E_RNA) where: Base-Base interactions energy: -431.883 where: short stacking energy: -179.065 Base-Backbone interact. energy: -0.381 local terms energy: -191.675603 where: bonds (distance) C4'-P energy: -51.352 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -47.460 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: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1077.193138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.193138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.993138 (E_RNA) where: Base-Base interactions energy: -644.014 where: short stacking energy: -280.340 Base-Backbone interact. energy: -0.513 local terms energy: -290.466292 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -57.903 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -83.904 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: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1028.631197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.631197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.631197 (E_RNA) where: Base-Base interactions energy: -618.016 where: short stacking energy: -253.014 Base-Backbone interact. energy: -0.872 local terms energy: -265.743101 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -62.292 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -74.125 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: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1034.329645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.329645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.129645 (E_RNA) where: Base-Base interactions energy: -618.560 where: short stacking energy: -259.168 Base-Backbone interact. energy: -0.153 local terms energy: -273.416623 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -74.011 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: 239 Temperature: 1.050000 Total energy: -979.407940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.407940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.807940 (E_RNA) where: Base-Base interactions energy: -569.046 where: short stacking energy: -230.554 Base-Backbone interact. energy: 0.008 local terms energy: -271.769515 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -53.919 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -70.288 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: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -953.735807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.735807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.535807 (E_RNA) where: Base-Base interactions energy: -544.131 where: short stacking energy: -239.802 Base-Backbone interact. energy: -0.928 local terms energy: -266.476793 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -58.296 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -65.749 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: 239 Temperature: 1.150000 Total energy: -939.834840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.834840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.434840 (E_RNA) where: Base-Base interactions energy: -562.262 where: short stacking energy: -223.722 Base-Backbone interact. energy: -0.806 local terms energy: -236.366980 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -57.519 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: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -835.474179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.474179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.874179 (E_RNA) where: Base-Base interactions energy: -474.661 where: short stacking energy: -201.249 Base-Backbone interact. energy: 0.119 local terms energy: -222.332268 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -46.726 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: 239 Temperature: 1.250000 Total energy: -844.726287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.726287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.526287 (E_RNA) where: Base-Base interactions energy: -490.931 where: short stacking energy: -212.456 Base-Backbone interact. energy: 0.008 local terms energy: -211.603621 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -64.342 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: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -802.949064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.949064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.549064 (E_RNA) where: Base-Base interactions energy: -449.451 where: short stacking energy: -174.352 Base-Backbone interact. energy: -1.148 local terms energy: -211.949623 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -39.343 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: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -775.633015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.633015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.233015 (E_RNA) where: Base-Base interactions energy: -451.054 where: short stacking energy: -185.405 Base-Backbone interact. energy: -0.086 local terms energy: -184.093507 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -41.200 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: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1072.748450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.748450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.748450 (E_RNA) where: Base-Base interactions energy: -624.987 where: short stacking energy: -277.013 Base-Backbone interact. energy: 0.326 local terms energy: -304.087883 where: bonds (distance) C4'-P energy: -57.600 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -48.392 tors. eta vs tors. theta energy: -82.797 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: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1041.253074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.253074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.053074 (E_RNA) where: Base-Base interactions energy: -625.905 where: short stacking energy: -264.803 Base-Backbone interact. energy: -1.024 local terms energy: -272.123752 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -82.579 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: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1047.485551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.485551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.085551 (E_RNA) where: Base-Base interactions energy: -619.914 where: short stacking energy: -271.835 Base-Backbone interact. energy: -1.958 local terms energy: -285.213230 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -60.252 flat angles C4'-P-C4' energy: -64.842 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -83.021 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: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -973.096834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.096834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.696834 (E_RNA) where: Base-Base interactions energy: -567.233 where: short stacking energy: -258.861 Base-Backbone interact. energy: 0.060 local terms energy: -274.524277 where: bonds (distance) C4'-P energy: -56.794 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -77.184 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: 240 Temperature: 1.100000 Total energy: -936.422828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.422828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.822828 (E_RNA) where: Base-Base interactions energy: -543.752 where: short stacking energy: -227.131 Base-Backbone interact. energy: 2.285 local terms energy: -256.355669 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -61.422 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -66.821 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: 240 Temperature: 1.150000 Total energy: -910.663068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.663068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.263068 (E_RNA) where: Base-Base interactions energy: -523.675 where: short stacking energy: -228.833 Base-Backbone interact. energy: -0.628 local terms energy: -245.960674 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -69.182 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: 240 Temperature: 1.200000 Total energy: -874.407998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.407998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.207998 (E_RNA) where: Base-Base interactions energy: -493.351 where: short stacking energy: -193.447 Base-Backbone interact. energy: 1.113 local terms energy: -239.970555 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -58.868 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: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -838.906820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.906820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.306820 (E_RNA) where: Base-Base interactions energy: -473.775 where: short stacking energy: -190.818 Base-Backbone interact. energy: -2.080 local terms energy: -224.451768 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -44.736 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: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -777.906996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.906996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.506996 (E_RNA) where: Base-Base interactions energy: -430.404 where: short stacking energy: -173.899 Base-Backbone interact. energy: -0.889 local terms energy: -206.214440 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -43.467 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: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -793.149826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.149826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.749826 (E_RNA) where: Base-Base interactions energy: -447.756 where: short stacking energy: -181.180 Base-Backbone interact. energy: -0.806 local terms energy: -204.188158 where: bonds (distance) C4'-P energy: -58.950 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -41.273 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: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1071.369089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.369089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.369089 (E_RNA) where: Base-Base interactions energy: -629.797 where: short stacking energy: -265.089 Base-Backbone interact. energy: -0.726 local terms energy: -296.846391 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -82.556 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: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1040.589043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.589043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.189043 (E_RNA) where: Base-Base interactions energy: -607.638 where: short stacking energy: -263.969 Base-Backbone interact. energy: -1.610 local terms energy: -290.940806 where: bonds (distance) C4'-P energy: -62.720 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -77.456 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: 241 Temperature: 1.000000 Total energy: -1033.916610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.916610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.316610 (E_RNA) where: Base-Base interactions energy: -614.416 where: short stacking energy: -265.277 Base-Backbone interact. energy: -1.216 local terms energy: -279.684062 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -78.844 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: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -988.732954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.732954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.332954 (E_RNA) where: Base-Base interactions energy: -603.004 where: short stacking energy: -227.817 Base-Backbone interact. energy: -0.182 local terms energy: -245.146992 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -66.186 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: 241 Temperature: 1.100000 Total energy: -938.351002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.351002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.351002 (E_RNA) where: Base-Base interactions energy: -532.222 where: short stacking energy: -232.564 Base-Backbone interact. energy: -0.296 local terms energy: -261.833021 where: bonds (distance) C4'-P energy: -52.527 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -66.180 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: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -927.513323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.513323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.313323 (E_RNA) where: Base-Base interactions energy: -552.632 where: short stacking energy: -224.884 Base-Backbone interact. energy: 4.332 local terms energy: -237.013225 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -67.874 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: 241 Temperature: 1.200000 Total energy: -881.835469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.835469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.635469 (E_RNA) where: Base-Base interactions energy: -519.226 where: short stacking energy: -224.167 Base-Backbone interact. energy: -1.667 local terms energy: -218.743035 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -60.602 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: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -839.586450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.586450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.986450 (E_RNA) where: Base-Base interactions energy: -492.333 where: short stacking energy: -211.621 Base-Backbone interact. energy: 1.114 local terms energy: -209.767930 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -57.309 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: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -778.965092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.965092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.565092 (E_RNA) where: Base-Base interactions energy: -436.801 where: short stacking energy: -176.684 Base-Backbone interact. energy: -0.170 local terms energy: -201.594130 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -48.774 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: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -821.570493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.570493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.370493 (E_RNA) where: Base-Base interactions energy: -459.453 where: short stacking energy: -209.879 Base-Backbone interact. energy: -1.102 local terms energy: -218.814577 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -54.573 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: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1059.247383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.247383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.047383 (E_RNA) where: Base-Base interactions energy: -620.786 where: short stacking energy: -266.363 Base-Backbone interact. energy: -0.082 local terms energy: -296.179113 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -59.439 flat angles C4'-P-C4' energy: -62.691 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -79.262 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: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1054.681541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.681541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.481541 (E_RNA) where: Base-Base interactions energy: -630.966 where: short stacking energy: -252.928 Base-Backbone interact. energy: -1.645 local terms energy: -279.870706 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -59.779 flat angles C4'-P-C4' energy: -60.999 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -69.293 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: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1019.518349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.518349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.318349 (E_RNA) where: Base-Base interactions energy: -608.515 where: short stacking energy: -253.283 Base-Backbone interact. energy: -2.421 local terms energy: -266.382115 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -72.370 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: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -992.498707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.498707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.498707 (E_RNA) where: Base-Base interactions energy: -581.389 where: short stacking energy: -233.157 Base-Backbone interact. energy: 0.855 local terms energy: -267.963964 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -61.527 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -70.676 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: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -945.726104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.726104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.126104 (E_RNA) where: Base-Base interactions energy: -548.916 where: short stacking energy: -236.079 Base-Backbone interact. energy: -2.021 local terms energy: -256.188659 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -56.808 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -70.184 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: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -922.677803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.677803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.477803 (E_RNA) where: Base-Base interactions energy: -520.824 where: short stacking energy: -234.183 Base-Backbone interact. energy: -1.008 local terms energy: -258.645842 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -54.744 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -76.024 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: 242 Temperature: 1.200000 Total energy: -870.726026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.726026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.326026 (E_RNA) where: Base-Base interactions energy: -510.817 where: short stacking energy: -216.681 Base-Backbone interact. energy: 4.240 local terms energy: -223.748722 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -55.151 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: 242 Temperature: 1.250000 Total energy: -861.349512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.349512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.949512 (E_RNA) where: Base-Base interactions energy: -468.843 where: short stacking energy: -189.594 Base-Backbone interact. energy: 0.596 local terms energy: -252.702058 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -58.709 flat angles C4'-P-C4' energy: -59.619 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -54.358 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: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -813.833078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.833078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.433078 (E_RNA) where: Base-Base interactions energy: -462.286 where: short stacking energy: -184.378 Base-Backbone interact. energy: -0.321 local terms energy: -210.826027 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -43.116 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: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -787.860568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.860568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.660568 (E_RNA) where: Base-Base interactions energy: -439.067 where: short stacking energy: -183.600 Base-Backbone interact. energy: 0.797 local terms energy: -207.389926 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -44.350 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: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1073.095531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.095531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.095531 (E_RNA) where: Base-Base interactions energy: -633.614 where: short stacking energy: -258.402 Base-Backbone interact. energy: -1.179 local terms energy: -294.302246 where: bonds (distance) C4'-P energy: -58.678 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -59.526 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -81.536 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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1028.808116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.808116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.808116 (E_RNA) where: Base-Base interactions energy: -622.284 where: short stacking energy: -264.948 Base-Backbone interact. energy: -1.460 local terms energy: -261.063850 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -69.346 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: 243 Temperature: 1.000000 Total energy: -1002.765145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.765145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.565145 (E_RNA) where: Base-Base interactions energy: -596.978 where: short stacking energy: -250.493 Base-Backbone interact. energy: -0.292 local terms energy: -263.294605 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -72.408 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: 243 Temperature: 1.050000 Total energy: -1008.010642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.010642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.610642 (E_RNA) where: Base-Base interactions energy: -606.883 where: short stacking energy: -230.745 Base-Backbone interact. energy: -1.257 local terms energy: -259.470198 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -75.442 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: 243 Temperature: 1.100000 Total energy: -946.005151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.005151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.605151 (E_RNA) where: Base-Base interactions energy: -534.308 where: short stacking energy: -228.535 Base-Backbone interact. energy: -1.170 local terms energy: -270.126978 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -70.808 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: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -910.900410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.900410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.900410 (E_RNA) where: Base-Base interactions energy: -517.671 where: short stacking energy: -219.702 Base-Backbone interact. energy: 2.282 local terms energy: -251.511468 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -61.795 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: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -823.568042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.568042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.968042 (E_RNA) where: Base-Base interactions energy: -453.821 where: short stacking energy: -183.360 Base-Backbone interact. energy: 0.690 local terms energy: -231.837146 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -49.673 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: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -792.876354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.876354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.476354 (E_RNA) where: Base-Base interactions energy: -448.556 where: short stacking energy: -175.754 Base-Backbone interact. energy: 0.421 local terms energy: -204.342170 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -44.660 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: 243 Temperature: 1.300000 Total energy: -838.368712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.368712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.168712 (E_RNA) where: Base-Base interactions energy: -480.024 where: short stacking energy: -192.991 Base-Backbone interact. energy: -0.142 local terms energy: -216.002989 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -51.653 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: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -784.848801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.848801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.248801 (E_RNA) where: Base-Base interactions energy: -460.592 where: short stacking energy: -192.748 Base-Backbone interact. energy: 0.450 local terms energy: -186.107422 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -41.710 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: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1069.169559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.169559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.969559 (E_RNA) where: Base-Base interactions energy: -634.618 where: short stacking energy: -280.081 Base-Backbone interact. energy: -0.143 local terms energy: -292.208971 where: bonds (distance) C4'-P energy: -57.397 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -85.696 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: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1045.772751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.772751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.972751 (E_RNA) where: Base-Base interactions energy: -627.153 where: short stacking energy: -257.948 Base-Backbone interact. energy: -1.475 local terms energy: -280.344356 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -55.064 flat angles C4'-P-C4' energy: -66.118 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -73.028 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: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1014.167133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.167133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.967133 (E_RNA) where: Base-Base interactions energy: -593.706 where: short stacking energy: -241.983 Base-Backbone interact. energy: 0.530 local terms energy: -278.791016 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -73.138 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: 244 Temperature: 1.050000 Total energy: -1008.383128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.383128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.383128 (E_RNA) where: Base-Base interactions energy: -598.646 where: short stacking energy: -235.994 Base-Backbone interact. energy: 6.927 local terms energy: -272.664025 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -64.301 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -67.607 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: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -962.843056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.843056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.843056 (E_RNA) where: Base-Base interactions energy: -563.631 where: short stacking energy: -233.350 Base-Backbone interact. energy: -2.655 local terms energy: -252.556703 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -69.516 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: 244 Temperature: 1.150000 Total energy: -889.941130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.941130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.741130 (E_RNA) where: Base-Base interactions energy: -490.164 where: short stacking energy: -202.291 Base-Backbone interact. energy: -0.744 local terms energy: -256.833030 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -67.894 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: 244 Temperature: 1.200000 Total energy: -835.445704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.445704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.045704 (E_RNA) where: Base-Base interactions energy: -458.971 where: short stacking energy: -198.423 Base-Backbone interact. energy: -1.510 local terms energy: -234.564099 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -50.694 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: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -811.649181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.649181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.449181 (E_RNA) where: Base-Base interactions energy: -449.996 where: short stacking energy: -188.896 Base-Backbone interact. energy: -0.846 local terms energy: -218.606761 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -44.401 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: 244 Temperature: 1.300000 Total energy: -854.263225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.263225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.863225 (E_RNA) where: Base-Base interactions energy: -474.275 where: short stacking energy: -188.168 Base-Backbone interact. energy: -1.120 local terms energy: -238.468169 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -59.606 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -62.530 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: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -775.406450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.406450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.006450 (E_RNA) where: Base-Base interactions energy: -427.030 where: short stacking energy: -155.605 Base-Backbone interact. energy: -1.591 local terms energy: -206.385941 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -41.597 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: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1076.269720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.269720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.269720 (E_RNA) where: Base-Base interactions energy: -636.347 where: short stacking energy: -265.152 Base-Backbone interact. energy: -0.442 local terms energy: -295.480993 where: bonds (distance) C4'-P energy: -54.355 bonds (distance) P-C4' energy: -58.839 flat angles C4'-P-C4' energy: -66.463 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -80.978 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: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1040.800033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.800033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.200033 (E_RNA) where: Base-Base interactions energy: -611.778 where: short stacking energy: -262.560 Base-Backbone interact. energy: -2.483 local terms energy: -287.939563 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -60.341 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -75.283 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: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1009.668867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.668867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.668867 (E_RNA) where: Base-Base interactions energy: -572.625 where: short stacking energy: -229.655 Base-Backbone interact. energy: -1.502 local terms energy: -291.541742 where: bonds (distance) C4'-P energy: -57.916 bonds (distance) P-C4' energy: -58.825 flat angles C4'-P-C4' energy: -62.528 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -71.678 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: 245 Temperature: 1.050000 Total energy: -1002.954927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.954927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.554927 (E_RNA) where: Base-Base interactions energy: -610.264 where: short stacking energy: -244.786 Base-Backbone interact. energy: -1.619 local terms energy: -250.670968 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -64.295 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: 245 Temperature: 1.100000 Total energy: -930.345738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.345738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.545738 (E_RNA) where: Base-Base interactions energy: -529.690 where: short stacking energy: -216.989 Base-Backbone interact. energy: -1.575 local terms energy: -262.280726 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -66.607 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -61.363 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: 245 Temperature: 1.150000 Total energy: -907.938100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.938100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.738100 (E_RNA) where: Base-Base interactions energy: -496.751 where: short stacking energy: -210.911 Base-Backbone interact. energy: -0.035 local terms energy: -277.952150 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -71.904 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: 245 Temperature: 1.200000 Total energy: -838.627547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.627547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.227547 (E_RNA) where: Base-Base interactions energy: -472.185 where: short stacking energy: -204.052 Base-Backbone interact. energy: 1.489 local terms energy: -227.531791 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -50.060 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: 245 Temperature: 1.250000 Total energy: -875.230883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.230883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.030883 (E_RNA) where: Base-Base interactions energy: -491.112 where: short stacking energy: -196.821 Base-Backbone interact. energy: 1.012 local terms energy: -242.930350 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -57.359 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: 245 Temperature: 1.300000 Total energy: -776.485300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.485300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.085300 (E_RNA) where: Base-Base interactions energy: -432.846 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.385 local terms energy: -202.854620 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -49.578 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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -777.276735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.276735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.876735 (E_RNA) where: Base-Base interactions energy: -425.959 where: short stacking energy: -162.550 Base-Backbone interact. energy: -2.308 local terms energy: -208.609957 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -50.395 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: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1074.270009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.270009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.870009 (E_RNA) where: Base-Base interactions energy: -645.328 where: short stacking energy: -269.795 Base-Backbone interact. energy: -1.305 local terms energy: -287.236644 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -57.305 flat angles C4'-P-C4' energy: -62.811 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -82.312 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: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1042.284956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.284956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.884956 (E_RNA) where: Base-Base interactions energy: -617.800 where: short stacking energy: -258.267 Base-Backbone interact. energy: 1.141 local terms energy: -285.226081 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -63.394 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -76.440 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: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1041.224957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.224957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.024957 (E_RNA) where: Base-Base interactions energy: -636.403 where: short stacking energy: -263.310 Base-Backbone interact. energy: -2.166 local terms energy: -260.456187 where: bonds (distance) C4'-P energy: -54.656 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -79.098 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: 246 Temperature: 1.050000 Total energy: -975.071102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.071102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.871102 (E_RNA) where: Base-Base interactions energy: -567.895 where: short stacking energy: -240.579 Base-Backbone interact. energy: -1.449 local terms energy: -263.526797 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -77.336 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: 246 Temperature: 1.100000 Total energy: -905.176085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.176085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.976085 (E_RNA) where: Base-Base interactions energy: -514.935 where: short stacking energy: -212.397 Base-Backbone interact. energy: -0.851 local terms energy: -247.190092 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -60.876 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: 246 Temperature: 1.150000 Total energy: -927.245460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.245460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.045460 (E_RNA) where: Base-Base interactions energy: -536.413 where: short stacking energy: -232.389 Base-Backbone interact. energy: -0.187 local terms energy: -248.444992 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -62.402 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: 246 Temperature: 1.200000 Total energy: -877.107360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.107360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.107360 (E_RNA) where: Base-Base interactions energy: -497.533 where: short stacking energy: -197.881 Base-Backbone interact. energy: -1.913 local terms energy: -233.661205 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -60.902 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: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -844.843868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.843868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.443868 (E_RNA) where: Base-Base interactions energy: -486.722 where: short stacking energy: -191.723 Base-Backbone interact. energy: -1.530 local terms energy: -216.191353 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -51.188 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: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -793.427372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.427372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.627372 (E_RNA) where: Base-Base interactions energy: -441.440 where: short stacking energy: -181.574 Base-Backbone interact. energy: -1.363 local terms energy: -213.824308 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -37.980 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: 246 Temperature: 1.350000 Total energy: -782.644259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.644259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.044259 (E_RNA) where: Base-Base interactions energy: -457.117 where: short stacking energy: -176.916 Base-Backbone interact. energy: -1.073 local terms energy: -194.854084 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -44.020 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: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1071.279815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.279815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.279815 (E_RNA) where: Base-Base interactions energy: -634.743 where: short stacking energy: -275.936 Base-Backbone interact. energy: 0.581 local terms energy: -293.117520 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -60.104 flat angles C4'-P-C4' energy: -59.259 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -80.120 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: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1060.950142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.950142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.950142 (E_RNA) where: Base-Base interactions energy: -632.595 where: short stacking energy: -279.190 Base-Backbone interact. energy: -0.879 local terms energy: -283.475305 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -61.526 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -82.381 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: 247 Temperature: 1.000000 Total energy: -1039.125412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.125412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.925412 (E_RNA) where: Base-Base interactions energy: -631.707 where: short stacking energy: -259.600 Base-Backbone interact. energy: -1.244 local terms energy: -263.973883 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -60.005 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -73.765 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: 247 Temperature: 1.050000 Total energy: -926.086808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.086808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.686808 (E_RNA) where: Base-Base interactions energy: -522.143 where: short stacking energy: -238.673 Base-Backbone interact. energy: -0.324 local terms energy: -263.220371 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -70.262 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: 247 Temperature: 1.100000 Total energy: -972.382789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.382789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.982789 (E_RNA) where: Base-Base interactions energy: -559.689 where: short stacking energy: -243.036 Base-Backbone interact. energy: 0.306 local terms energy: -272.600478 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -71.425 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: 247 Temperature: 1.150000 Total energy: -921.682020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.682020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.082020 (E_RNA) where: Base-Base interactions energy: -532.593 where: short stacking energy: -234.845 Base-Backbone interact. energy: 0.209 local terms energy: -250.698457 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -75.045 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: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -870.872828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.872828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.872828 (E_RNA) where: Base-Base interactions energy: -511.846 where: short stacking energy: -205.815 Base-Backbone interact. energy: -0.970 local terms energy: -214.056825 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -56.274 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: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -809.793238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.793238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.593238 (E_RNA) where: Base-Base interactions energy: -446.810 where: short stacking energy: -178.285 Base-Backbone interact. energy: -2.278 local terms energy: -218.505272 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -49.697 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: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -785.174186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.174186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.974186 (E_RNA) where: Base-Base interactions energy: -448.355 where: short stacking energy: -181.699 Base-Backbone interact. energy: -0.803 local terms energy: -193.816328 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -45.445 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: 247 Temperature: 1.350000 Total energy: -767.394657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.394657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.594657 (E_RNA) where: Base-Base interactions energy: -431.156 where: short stacking energy: -171.862 Base-Backbone interact. energy: -1.004 local terms energy: -198.434774 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -49.883 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: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1085.269192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.269192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.869192 (E_RNA) where: Base-Base interactions energy: -647.223 where: short stacking energy: -275.592 Base-Backbone interact. energy: -1.090 local terms energy: -296.556286 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -59.109 flat angles C4'-P-C4' energy: -65.658 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -83.867 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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1042.618693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.618693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.618693 (E_RNA) where: Base-Base interactions energy: -615.201 where: short stacking energy: -275.277 Base-Backbone interact. energy: -1.102 local terms energy: -282.315067 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -82.117 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: 248 Temperature: 1.000000 Total energy: -1003.545331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.545331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.345331 (E_RNA) where: Base-Base interactions energy: -597.758 where: short stacking energy: -252.533 Base-Backbone interact. energy: -0.772 local terms energy: -262.815743 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -69.064 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: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -933.870680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.870680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.270680 (E_RNA) where: Base-Base interactions energy: -541.224 where: short stacking energy: -226.313 Base-Backbone interact. energy: -0.729 local terms energy: -253.318254 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -55.588 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -58.341 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: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -959.380417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.380417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.180417 (E_RNA) where: Base-Base interactions energy: -569.708 where: short stacking energy: -233.155 Base-Backbone interact. energy: -0.443 local terms energy: -247.028567 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -64.686 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: 248 Temperature: 1.150000 Total energy: -971.427628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.427628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.827628 (E_RNA) where: Base-Base interactions energy: -579.405 where: short stacking energy: -237.159 Base-Backbone interact. energy: -1.790 local terms energy: -251.632685 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -77.893 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: 248 Temperature: 1.200000 Total energy: -843.266184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.266184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.866184 (E_RNA) where: Base-Base interactions energy: -464.666 where: short stacking energy: -200.772 Base-Backbone interact. energy: -1.643 local terms energy: -236.557791 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -45.804 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: 248 Temperature: 1.250000 Total energy: -841.824407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.824407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.424407 (E_RNA) where: Base-Base interactions energy: -478.047 where: short stacking energy: -188.772 Base-Backbone interact. energy: -0.085 local terms energy: -223.292523 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -51.655 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: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -802.582530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.582530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.182530 (E_RNA) where: Base-Base interactions energy: -444.191 where: short stacking energy: -177.190 Base-Backbone interact. energy: 2.550 local terms energy: -220.541194 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -50.064 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: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -752.630825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.630825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.430825 (E_RNA) where: Base-Base interactions energy: -412.549 where: short stacking energy: -156.272 Base-Backbone interact. energy: 2.278 local terms energy: -200.159338 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -39.206 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: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1066.117345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.117345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.917345 (E_RNA) where: Base-Base interactions energy: -629.457 where: short stacking energy: -267.895 Base-Backbone interact. energy: -0.865 local terms energy: -293.595236 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -62.608 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -82.760 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1017.611042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.611042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.611042 (E_RNA) where: Base-Base interactions energy: -607.039 where: short stacking energy: -249.038 Base-Backbone interact. energy: -2.086 local terms energy: -264.486245 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -72.144 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: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1031.615864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.615864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.615864 (E_RNA) where: Base-Base interactions energy: -609.829 where: short stacking energy: -255.445 Base-Backbone interact. energy: -0.595 local terms energy: -277.191852 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -59.355 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -77.518 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: 249 Temperature: 1.050000 Total energy: -957.688621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.688621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.288621 (E_RNA) where: Base-Base interactions energy: -540.867 where: short stacking energy: -247.436 Base-Backbone interact. energy: -0.158 local terms energy: -276.264364 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -57.370 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -75.389 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: 249 Temperature: 1.100000 Total energy: -954.403980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.403980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.403980 (E_RNA) where: Base-Base interactions energy: -564.324 where: short stacking energy: -240.721 Base-Backbone interact. energy: -0.317 local terms energy: -245.762316 where: bonds (distance) C4'-P energy: -51.144 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -69.529 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: 249 Temperature: 1.150000 Total energy: -946.166340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.166340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.366340 (E_RNA) where: Base-Base interactions energy: -545.125 where: short stacking energy: -229.692 Base-Backbone interact. energy: 2.049 local terms energy: -266.289827 where: bonds (distance) C4'-P energy: -52.489 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -71.300 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: 249 Temperature: 1.200000 Total energy: -868.740591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.740591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.740591 (E_RNA) where: Base-Base interactions energy: -497.723 where: short stacking energy: -199.203 Base-Backbone interact. energy: -0.586 local terms energy: -226.431731 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -56.928 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: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -826.164469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.164469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.564469 (E_RNA) where: Base-Base interactions energy: -466.901 where: short stacking energy: -185.175 Base-Backbone interact. energy: 4.164 local terms energy: -224.827406 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -45.786 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: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -828.190304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.190304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.590304 (E_RNA) where: Base-Base interactions energy: -458.639 where: short stacking energy: -180.709 Base-Backbone interact. energy: -1.068 local terms energy: -229.883172 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -56.427 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -51.191 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: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -753.556394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.556394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.356394 (E_RNA) where: Base-Base interactions energy: -402.497 where: short stacking energy: -161.338 Base-Backbone interact. energy: -1.657 local terms energy: -207.202559 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -54.223 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -50.880 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: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1067.237752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.237752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.237752 (E_RNA) where: Base-Base interactions energy: -649.540 where: short stacking energy: -273.268 Base-Backbone interact. energy: -0.036 local terms energy: -273.661244 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -60.378 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -82.653 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: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1017.359952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.359952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.359952 (E_RNA) where: Base-Base interactions energy: -610.406 where: short stacking energy: -246.521 Base-Backbone interact. energy: -0.765 local terms energy: -262.188467 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -63.173 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: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1019.301030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.301030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.301030 (E_RNA) where: Base-Base interactions energy: -593.169 where: short stacking energy: -243.514 Base-Backbone interact. energy: -1.546 local terms energy: -280.585509 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -62.186 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -73.463 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: 250 Temperature: 1.050000 Total energy: -953.554190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.554190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.154190 (E_RNA) where: Base-Base interactions energy: -534.928 where: short stacking energy: -231.995 Base-Backbone interact. energy: -2.078 local terms energy: -276.147706 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -72.926 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: 250 Temperature: 1.100000 Total energy: -947.437767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.437767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.237767 (E_RNA) where: Base-Base interactions energy: -550.492 where: short stacking energy: -221.456 Base-Backbone interact. energy: -1.205 local terms energy: -253.541360 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -67.300 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: 250 Temperature: 1.150000 Total energy: -910.393940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.393940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.193940 (E_RNA) where: Base-Base interactions energy: -543.952 where: short stacking energy: -219.735 Base-Backbone interact. energy: 3.558 local terms energy: -227.799111 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -54.403 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: 250 Temperature: 1.200000 Total energy: -883.223109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.223109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.023109 (E_RNA) where: Base-Base interactions energy: -498.562 where: short stacking energy: -220.493 Base-Backbone interact. energy: 0.478 local terms energy: -242.939264 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -60.403 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -68.021 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: 250 Temperature: 1.250000 Total energy: -859.727224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.727224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.727224 (E_RNA) where: Base-Base interactions energy: -492.704 where: short stacking energy: -202.465 Base-Backbone interact. energy: -0.856 local terms energy: -222.166742 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -58.492 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: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -813.072792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.072792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.872792 (E_RNA) where: Base-Base interactions energy: -470.303 where: short stacking energy: -199.436 Base-Backbone interact. energy: 0.392 local terms energy: -209.961559 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -51.105 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: 250 Temperature: 1.350000 Total energy: -754.357871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.357871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.557871 (E_RNA) where: Base-Base interactions energy: -400.926 where: short stacking energy: -156.138 Base-Backbone interact. energy: -1.277 local terms energy: -215.354498 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -46.439 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: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1071.452309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.452309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.052309 (E_RNA) where: Base-Base interactions energy: -622.843 where: short stacking energy: -262.989 Base-Backbone interact. energy: -1.018 local terms energy: -307.191610 where: bonds (distance) C4'-P energy: -62.424 bonds (distance) P-C4' energy: -54.773 flat angles C4'-P-C4' energy: -66.249 flat angles P-C4'-P energy: -43.165 tors. eta vs tors. theta energy: -80.580 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1015.638484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.638484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.238484 (E_RNA) where: Base-Base interactions energy: -602.732 where: short stacking energy: -249.866 Base-Backbone interact. energy: -2.169 local terms energy: -270.337816 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -71.478 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: 251 Temperature: 1.000000 Total energy: -980.637538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.637538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.637538 (E_RNA) where: Base-Base interactions energy: -574.360 where: short stacking energy: -237.797 Base-Backbone interact. energy: -0.470 local terms energy: -261.807421 where: bonds (distance) C4'-P energy: -55.058 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -67.255 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: 251 Temperature: 1.050000 Total energy: -966.699423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.699423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.499423 (E_RNA) where: Base-Base interactions energy: -552.347 where: short stacking energy: -239.955 Base-Backbone interact. energy: -0.597 local terms energy: -271.555431 where: bonds (distance) C4'-P energy: -59.097 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -64.937 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: 251 Temperature: 1.100000 Total energy: -958.904027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.904027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.904027 (E_RNA) where: Base-Base interactions energy: -579.994 where: short stacking energy: -249.089 Base-Backbone interact. energy: -1.079 local terms energy: -233.831196 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -64.671 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: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -933.838790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.838790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.638790 (E_RNA) where: Base-Base interactions energy: -555.516 where: short stacking energy: -219.824 Base-Backbone interact. energy: -1.172 local terms energy: -234.950633 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -70.206 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: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -864.345538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.345538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.145538 (E_RNA) where: Base-Base interactions energy: -487.653 where: short stacking energy: -203.848 Base-Backbone interact. energy: -0.537 local terms energy: -233.955546 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -53.953 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: 251 Temperature: 1.250000 Total energy: -893.163767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.163767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.963767 (E_RNA) where: Base-Base interactions energy: -513.535 where: short stacking energy: -197.037 Base-Backbone interact. energy: -1.199 local terms energy: -236.230504 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -50.217 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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -800.848545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.848545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.848545 (E_RNA) where: Base-Base interactions energy: -458.403 where: short stacking energy: -191.162 Base-Backbone interact. energy: 0.570 local terms energy: -199.015421 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -43.478 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: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -779.975750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.975750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.575750 (E_RNA) where: Base-Base interactions energy: -445.843 where: short stacking energy: -173.058 Base-Backbone interact. energy: 0.634 local terms energy: -194.367154 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -37.380 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: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1067.701958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.701958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.701958 (E_RNA) where: Base-Base interactions energy: -639.384 where: short stacking energy: -268.172 Base-Backbone interact. energy: -1.052 local terms energy: -283.266694 where: bonds (distance) C4'-P energy: -56.072 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -60.451 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -73.214 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: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1042.387120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.387120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.187120 (E_RNA) where: Base-Base interactions energy: -602.759 where: short stacking energy: -264.892 Base-Backbone interact. energy: -0.741 local terms energy: -296.686888 where: bonds (distance) C4'-P energy: -54.501 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -64.215 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -86.068 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -959.614947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.614947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.414947 (E_RNA) where: Base-Base interactions energy: -564.784 where: short stacking energy: -226.309 Base-Backbone interact. energy: 2.553 local terms energy: -255.184461 where: bonds (distance) C4'-P energy: -57.564 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -64.396 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: 252 Temperature: 1.050000 Total energy: -973.481802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.481802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.281802 (E_RNA) where: Base-Base interactions energy: -561.779 where: short stacking energy: -220.201 Base-Backbone interact. energy: -0.397 local terms energy: -269.105866 where: bonds (distance) C4'-P energy: -58.919 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -66.988 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: 252 Temperature: 1.100000 Total energy: -939.585094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.585094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.385094 (E_RNA) where: Base-Base interactions energy: -543.647 where: short stacking energy: -240.275 Base-Backbone interact. energy: -1.662 local terms energy: -252.075866 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -66.602 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: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -960.804712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.804712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.604712 (E_RNA) where: Base-Base interactions energy: -563.236 where: short stacking energy: -233.430 Base-Backbone interact. energy: 1.240 local terms energy: -256.608810 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -63.351 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -66.596 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: 252 Temperature: 1.200000 Total energy: -850.257247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.257247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.257247 (E_RNA) where: Base-Base interactions energy: -489.526 where: short stacking energy: -189.076 Base-Backbone interact. energy: 1.113 local terms energy: -217.844218 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -50.443 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: 252 Temperature: 1.250000 Total energy: -835.847845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.847845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.447845 (E_RNA) where: Base-Base interactions energy: -486.776 where: short stacking energy: -195.006 Base-Backbone interact. energy: -2.269 local terms energy: -206.402286 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -46.823 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: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -817.091914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.091914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.891914 (E_RNA) where: Base-Base interactions energy: -476.791 where: short stacking energy: -188.688 Base-Backbone interact. energy: -0.391 local terms energy: -197.709498 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -38.274 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: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -761.262832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.262832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.262832 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -175.357 Base-Backbone interact. energy: 0.649 local terms energy: -194.016363 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -49.505 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: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1071.350215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.350215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.150215 (E_RNA) where: Base-Base interactions energy: -641.200 where: short stacking energy: -271.346 Base-Backbone interact. energy: -0.797 local terms energy: -287.153492 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -79.499 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: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1033.298102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.298102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.298102 (E_RNA) where: Base-Base interactions energy: -599.519 where: short stacking energy: -269.753 Base-Backbone interact. energy: 0.262 local terms energy: -290.041569 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -79.104 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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1005.126093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.126093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.926093 (E_RNA) where: Base-Base interactions energy: -592.601 where: short stacking energy: -261.484 Base-Backbone interact. energy: -0.757 local terms energy: -269.568148 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -60.963 flat angles P-C4'-P energy: -46.250 tors. eta vs tors. theta energy: -77.799 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: 253 Temperature: 1.050000 Total energy: -963.033115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.033115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.633115 (E_RNA) where: Base-Base interactions energy: -572.893 where: short stacking energy: -244.397 Base-Backbone interact. energy: -0.326 local terms energy: -249.413981 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -66.210 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: 253 Temperature: 1.100000 Total energy: -946.327434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.327434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.127434 (E_RNA) where: Base-Base interactions energy: -549.160 where: short stacking energy: -228.782 Base-Backbone interact. energy: -1.852 local terms energy: -253.114915 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -66.199 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: 253 Temperature: 1.150000 Total energy: -940.003527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.003527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.803527 (E_RNA) where: Base-Base interactions energy: -545.040 where: short stacking energy: -235.695 Base-Backbone interact. energy: -0.321 local terms energy: -252.441942 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -53.423 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -71.725 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: 253 Temperature: 1.200000 Total energy: -849.920762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.920762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.320762 (E_RNA) where: Base-Base interactions energy: -483.007 where: short stacking energy: -200.225 Base-Backbone interact. energy: -0.091 local terms energy: -228.223626 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -53.932 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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -852.799606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.799606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.599606 (E_RNA) where: Base-Base interactions energy: -470.372 where: short stacking energy: -195.366 Base-Backbone interact. energy: 0.150 local terms energy: -240.377335 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -61.055 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -45.771 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: 253 Temperature: 1.300000 Total energy: -829.103863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.103863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.703863 (E_RNA) where: Base-Base interactions energy: -470.560 where: short stacking energy: -191.003 Base-Backbone interact. energy: 3.739 local terms energy: -221.882716 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -51.375 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: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -763.567632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.567632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.167632 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -174.942 Base-Backbone interact. energy: 3.581 local terms energy: -193.053471 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -44.949 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: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1071.181848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.181848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.981848 (E_RNA) where: Base-Base interactions energy: -630.075 where: short stacking energy: -266.565 Base-Backbone interact. energy: -1.300 local terms energy: -297.606555 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -45.950 tors. eta vs tors. theta energy: -82.514 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: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1032.796501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.796501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.596501 (E_RNA) where: Base-Base interactions energy: -598.806 where: short stacking energy: -268.373 Base-Backbone interact. energy: -0.386 local terms energy: -291.404491 where: bonds (distance) C4'-P energy: -56.934 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -84.458 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: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1016.293886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.293886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.093886 (E_RNA) where: Base-Base interactions energy: -593.434 where: short stacking energy: -247.139 Base-Backbone interact. energy: -0.387 local terms energy: -280.273070 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -60.053 flat angles C4'-P-C4' energy: -59.749 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -77.676 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: 254 Temperature: 1.050000 Total energy: -989.450563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.450563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.450563 (E_RNA) where: Base-Base interactions energy: -586.823 where: short stacking energy: -252.879 Base-Backbone interact. energy: -0.520 local terms energy: -258.107729 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -77.718 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: 254 Temperature: 1.100000 Total energy: -944.924020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.924020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.724020 (E_RNA) where: Base-Base interactions energy: -543.646 where: short stacking energy: -231.354 Base-Backbone interact. energy: -1.325 local terms energy: -257.753537 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -67.781 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: 254 Temperature: 1.150000 Total energy: -967.453851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.453851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.853851 (E_RNA) where: Base-Base interactions energy: -562.851 where: short stacking energy: -246.799 Base-Backbone interact. energy: -1.001 local terms energy: -265.000925 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -60.493 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -73.197 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: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -833.557973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.557973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.157973 (E_RNA) where: Base-Base interactions energy: -477.311 where: short stacking energy: -193.457 Base-Backbone interact. energy: 4.691 local terms energy: -220.538429 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -46.200 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: 254 Temperature: 1.250000 Total energy: -815.488299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.488299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.088299 (E_RNA) where: Base-Base interactions energy: -454.691 where: short stacking energy: -191.435 Base-Backbone interact. energy: -1.931 local terms energy: -218.465762 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -51.197 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: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -861.853054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.853054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.453054 (E_RNA) where: Base-Base interactions energy: -489.443 where: short stacking energy: -189.640 Base-Backbone interact. energy: -1.655 local terms energy: -230.355242 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -60.197 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: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -773.569212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.569212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.969212 (E_RNA) where: Base-Base interactions energy: -441.475 where: short stacking energy: -181.028 Base-Backbone interact. energy: -0.590 local terms energy: -192.903775 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -42.604 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: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1072.808380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.808380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.808380 (E_RNA) where: Base-Base interactions energy: -636.946 where: short stacking energy: -262.224 Base-Backbone interact. energy: -0.522 local terms energy: -291.340613 where: bonds (distance) C4'-P energy: -60.605 bonds (distance) P-C4' energy: -58.525 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -81.961 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: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1067.233922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.233922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.233922 (E_RNA) where: Base-Base interactions energy: -627.028 where: short stacking energy: -275.225 Base-Backbone interact. energy: -0.370 local terms energy: -295.835716 where: bonds (distance) C4'-P energy: -52.723 bonds (distance) P-C4' energy: -59.299 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -87.123 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: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -997.846662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.846662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.446662 (E_RNA) where: Base-Base interactions energy: -567.823 where: short stacking energy: -252.294 Base-Backbone interact. energy: -1.634 local terms energy: -287.989931 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -59.654 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -74.570 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -992.267699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.267699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.667699 (E_RNA) where: Base-Base interactions energy: -593.818 where: short stacking energy: -251.421 Base-Backbone interact. energy: -0.605 local terms energy: -259.244774 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -51.840 flat angles C4'-P-C4' energy: -58.615 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -71.465 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: 255 Temperature: 1.100000 Total energy: -911.421469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.421469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.421469 (E_RNA) where: Base-Base interactions energy: -523.237 where: short stacking energy: -230.467 Base-Backbone interact. energy: -1.197 local terms energy: -242.987369 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -65.488 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -953.105104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.105104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.905104 (E_RNA) where: Base-Base interactions energy: -559.332 where: short stacking energy: -230.281 Base-Backbone interact. energy: -0.143 local terms energy: -251.429839 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -68.803 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: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -839.690706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.690706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.290706 (E_RNA) where: Base-Base interactions energy: -472.400 where: short stacking energy: -197.737 Base-Backbone interact. energy: 1.538 local terms energy: -228.428404 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -49.316 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: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -869.827797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.827797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.227797 (E_RNA) where: Base-Base interactions energy: -503.011 where: short stacking energy: -194.285 Base-Backbone interact. energy: 0.345 local terms energy: -228.561451 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -58.205 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: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -791.243570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.243570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.043570 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -167.835 Base-Backbone interact. energy: -1.254 local terms energy: -218.904512 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -57.653 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -47.393 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: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -816.628664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.628664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.828664 (E_RNA) where: Base-Base interactions energy: -466.213 where: short stacking energy: -196.410 Base-Backbone interact. energy: -0.291 local terms energy: -213.325018 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -48.146 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: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1059.855554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.855554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.655554 (E_RNA) where: Base-Base interactions energy: -613.455 where: short stacking energy: -271.314 Base-Backbone interact. energy: -1.551 local terms energy: -302.649756 where: bonds (distance) C4'-P energy: -56.266 bonds (distance) P-C4' energy: -59.412 flat angles C4'-P-C4' energy: -64.753 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -81.669 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: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1059.674410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.674410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.474410 (E_RNA) where: Base-Base interactions energy: -634.578 where: short stacking energy: -287.195 Base-Backbone interact. energy: -0.063 local terms energy: -282.833257 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -60.035 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -83.903 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: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -993.721305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.721305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.521305 (E_RNA) where: Base-Base interactions energy: -570.470 where: short stacking energy: -239.344 Base-Backbone interact. energy: -0.707 local terms energy: -280.344728 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -63.833 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -70.109 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: 256 Temperature: 1.050000 Total energy: -990.557523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.557523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.357523 (E_RNA) where: Base-Base interactions energy: -582.083 where: short stacking energy: -239.923 Base-Backbone interact. energy: -0.214 local terms energy: -266.059995 where: bonds (distance) C4'-P energy: -58.571 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -63.544 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: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -974.809335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.809335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.809335 (E_RNA) where: Base-Base interactions energy: -562.858 where: short stacking energy: -249.911 Base-Backbone interact. energy: -1.097 local terms energy: -266.854430 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -62.042 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -69.976 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -893.704613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.704613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.504613 (E_RNA) where: Base-Base interactions energy: -529.686 where: short stacking energy: -234.077 Base-Backbone interact. energy: -0.357 local terms energy: -221.461171 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -70.679 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: 256 Temperature: 1.200000 Total energy: -915.013624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.013624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.813624 (E_RNA) where: Base-Base interactions energy: -529.251 where: short stacking energy: -219.330 Base-Backbone interact. energy: -2.680 local terms energy: -240.882140 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -63.823 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: 256 Temperature: 1.250000 Total energy: -813.532068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.532068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.532068 (E_RNA) where: Base-Base interactions energy: -445.117 where: short stacking energy: -175.975 Base-Backbone interact. energy: 3.908 local terms energy: -228.323316 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -58.956 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -41.336 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: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -805.750566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.750566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.350566 (E_RNA) where: Base-Base interactions energy: -442.996 where: short stacking energy: -174.623 Base-Backbone interact. energy: 1.892 local terms energy: -224.246397 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -45.847 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: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -788.227427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.227427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.027427 (E_RNA) where: Base-Base interactions energy: -436.906 where: short stacking energy: -167.007 Base-Backbone interact. energy: 1.390 local terms energy: -210.511145 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -52.247 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: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1079.527899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.527899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.527899 (E_RNA) where: Base-Base interactions energy: -643.810 where: short stacking energy: -288.677 Base-Backbone interact. energy: -2.672 local terms energy: -289.046162 where: bonds (distance) C4'-P energy: -56.536 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -84.428 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: 257 Temperature: 0.950000 Total energy: -1010.765740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.765740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.565740 (E_RNA) where: Base-Base interactions energy: -599.401 where: short stacking energy: -257.427 Base-Backbone interact. energy: -0.708 local terms energy: -268.456166 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -60.788 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -75.802 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: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1022.286459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.286459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.086459 (E_RNA) where: Base-Base interactions energy: -605.902 where: short stacking energy: -260.268 Base-Backbone interact. energy: -0.970 local terms energy: -273.214248 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -78.671 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: 257 Temperature: 1.050000 Total energy: -990.503715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.503715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.103715 (E_RNA) where: Base-Base interactions energy: -584.986 where: short stacking energy: -242.384 Base-Backbone interact. energy: 0.587 local terms energy: -265.704390 where: bonds (distance) C4'-P energy: -58.237 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -72.699 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: 257 Temperature: 1.100000 Total energy: -966.552765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.552765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.352765 (E_RNA) where: Base-Base interactions energy: -574.882 where: short stacking energy: -252.935 Base-Backbone interact. energy: -1.044 local terms energy: -248.426460 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -76.498 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: 257 Temperature: 1.150000 Total energy: -921.374819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.374819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.174819 (E_RNA) where: Base-Base interactions energy: -533.265 where: short stacking energy: -225.804 Base-Backbone interact. energy: -0.520 local terms energy: -245.390129 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -59.310 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -69.541 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: 257 Temperature: 1.200000 Total energy: -862.669082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.669082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.669082 (E_RNA) where: Base-Base interactions energy: -497.064 where: short stacking energy: -208.275 Base-Backbone interact. energy: -1.543 local terms energy: -220.061697 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -53.611 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: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -842.016614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.016614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.416614 (E_RNA) where: Base-Base interactions energy: -480.708 where: short stacking energy: -202.160 Base-Backbone interact. energy: 1.077 local terms energy: -223.785829 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -57.158 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: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -801.390905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.390905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.790905 (E_RNA) where: Base-Base interactions energy: -456.495 where: short stacking energy: -182.542 Base-Backbone interact. energy: 0.174 local terms energy: -206.469822 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -52.947 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: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -785.414734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.414734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.614734 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.940 local terms energy: -215.772830 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -46.747 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: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1067.974643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.974643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.974643 (E_RNA) where: Base-Base interactions energy: -627.629 where: short stacking energy: -254.188 Base-Backbone interact. energy: 0.455 local terms energy: -296.801060 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -61.688 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -48.046 tors. eta vs tors. theta energy: -73.096 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: 258 Temperature: 0.950000 Total energy: -1021.092362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.092362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.892362 (E_RNA) where: Base-Base interactions energy: -599.685 where: short stacking energy: -256.035 Base-Backbone interact. energy: 1.471 local terms energy: -280.678030 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -44.004 tors. eta vs tors. theta energy: -75.944 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: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1017.037805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.037805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.837805 (E_RNA) where: Base-Base interactions energy: -596.673 where: short stacking energy: -256.590 Base-Backbone interact. energy: -1.091 local terms energy: -277.074561 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -55.566 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -79.811 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: 258 Temperature: 1.050000 Total energy: -972.080657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.080657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.080657 (E_RNA) where: Base-Base interactions energy: -556.965 where: short stacking energy: -235.333 Base-Backbone interact. energy: -0.379 local terms energy: -270.736922 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -74.207 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: 258 Temperature: 1.100000 Total energy: -978.378535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.378535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.378535 (E_RNA) where: Base-Base interactions energy: -571.887 where: short stacking energy: -237.368 Base-Backbone interact. energy: -0.540 local terms energy: -261.951474 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -70.998 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: 258 Temperature: 1.150000 Total energy: -861.921230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.921230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.921230 (E_RNA) where: Base-Base interactions energy: -489.096 where: short stacking energy: -215.865 Base-Backbone interact. energy: -1.194 local terms energy: -227.631593 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -61.975 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: 258 Temperature: 1.200000 Total energy: -901.982724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.982724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.582724 (E_RNA) where: Base-Base interactions energy: -515.008 where: short stacking energy: -200.780 Base-Backbone interact. energy: -2.644 local terms energy: -243.931017 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -58.326 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -65.626 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: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -870.526250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.526250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.726250 (E_RNA) where: Base-Base interactions energy: -511.836 where: short stacking energy: -216.392 Base-Backbone interact. energy: -1.144 local terms energy: -220.745803 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -54.409 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: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -814.849432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.849432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.649432 (E_RNA) where: Base-Base interactions energy: -452.699 where: short stacking energy: -173.528 Base-Backbone interact. energy: 1.438 local terms energy: -221.389048 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -47.770 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: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -805.467334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.467334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.867334 (E_RNA) where: Base-Base interactions energy: -449.992 where: short stacking energy: -184.417 Base-Backbone interact. energy: 2.311 local terms energy: -219.186248 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -45.686 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: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1068.728633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.728633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.128633 (E_RNA) where: Base-Base interactions energy: -645.562 where: short stacking energy: -278.499 Base-Backbone interact. energy: 1.382 local terms energy: -285.949112 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -45.410 tors. eta vs tors. theta energy: -83.559 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: 259 Temperature: 0.950000 Total energy: -1014.083736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.083736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.083736 (E_RNA) where: Base-Base interactions energy: -608.188 where: short stacking energy: -252.039 Base-Backbone interact. energy: 3.568 local terms energy: -265.463265 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -71.223 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: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -998.545674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.545674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.545674 (E_RNA) where: Base-Base interactions energy: -594.097 where: short stacking energy: -253.403 Base-Backbone interact. energy: -1.552 local terms energy: -258.896360 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -72.091 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: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -983.658781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.658781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.658781 (E_RNA) where: Base-Base interactions energy: -563.258 where: short stacking energy: -260.910 Base-Backbone interact. energy: 1.051 local terms energy: -277.451327 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -79.259 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: 259 Temperature: 1.100000 Total energy: -948.545665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.545665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.345665 (E_RNA) where: Base-Base interactions energy: -537.604 where: short stacking energy: -227.412 Base-Backbone interact. energy: -0.414 local terms energy: -268.328109 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -58.368 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -66.850 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: 259 Temperature: 1.150000 Total energy: -873.508080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.508080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.508080 (E_RNA) where: Base-Base interactions energy: -496.671 where: short stacking energy: -212.806 Base-Backbone interact. energy: -0.470 local terms energy: -232.367403 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -55.730 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: 259 Temperature: 1.200000 Total energy: -855.116574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.116574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.116574 (E_RNA) where: Base-Base interactions energy: -465.137 where: short stacking energy: -183.260 Base-Backbone interact. energy: 2.506 local terms energy: -248.486180 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -61.367 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -53.038 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: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -837.248078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.248078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.448078 (E_RNA) where: Base-Base interactions energy: -479.696 where: short stacking energy: -189.941 Base-Backbone interact. energy: -1.429 local terms energy: -219.323178 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -54.696 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: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -776.113771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.113771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.313771 (E_RNA) where: Base-Base interactions energy: -421.155 where: short stacking energy: -168.548 Base-Backbone interact. energy: -2.270 local terms energy: -215.888956 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -44.480 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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -800.674349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.674349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.274349 (E_RNA) where: Base-Base interactions energy: -445.028 where: short stacking energy: -188.106 Base-Backbone interact. energy: 4.328 local terms energy: -219.573962 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -51.418 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: 260 Temperature: 0.900000 Total energy: -1042.141860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.141860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.141860 (E_RNA) where: Base-Base interactions energy: -603.590 where: short stacking energy: -257.113 Base-Backbone interact. energy: -1.804 local terms energy: -292.747926 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -65.503 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -79.839 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: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1051.111433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.111433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.911433 (E_RNA) where: Base-Base interactions energy: -626.748 where: short stacking energy: -253.630 Base-Backbone interact. energy: -0.213 local terms energy: -281.950891 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -60.054 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -73.343 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: 260 Temperature: 1.000000 Total energy: -1001.163695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.163695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.163695 (E_RNA) where: Base-Base interactions energy: -579.693 where: short stacking energy: -232.510 Base-Backbone interact. energy: -2.023 local terms energy: -275.448258 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -77.998 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: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1009.754956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.754956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.154956 (E_RNA) where: Base-Base interactions energy: -596.863 where: short stacking energy: -254.496 Base-Backbone interact. energy: -0.233 local terms energy: -274.058704 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -70.319 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -963.611785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.611785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.211785 (E_RNA) where: Base-Base interactions energy: -561.353 where: short stacking energy: -240.477 Base-Backbone interact. energy: -1.643 local terms energy: -260.215823 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -76.920 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: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -859.899939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.899939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.699939 (E_RNA) where: Base-Base interactions energy: -494.618 where: short stacking energy: -203.658 Base-Backbone interact. energy: -0.275 local terms energy: -222.807268 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -61.072 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: 260 Temperature: 1.200000 Total energy: -866.321329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.321329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.121329 (E_RNA) where: Base-Base interactions energy: -493.307 where: short stacking energy: -206.944 Base-Backbone interact. energy: -1.624 local terms energy: -229.190271 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -55.100 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: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -842.499467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.499467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.299467 (E_RNA) where: Base-Base interactions energy: -475.289 where: short stacking energy: -207.989 Base-Backbone interact. energy: -1.951 local terms energy: -223.060031 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -61.120 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: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -831.058857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.058857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.858857 (E_RNA) where: Base-Base interactions energy: -468.091 where: short stacking energy: -191.537 Base-Backbone interact. energy: 0.981 local terms energy: -221.748958 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -55.246 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: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -792.472042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.472042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.272042 (E_RNA) where: Base-Base interactions energy: -443.511 where: short stacking energy: -174.755 Base-Backbone interact. energy: 1.673 local terms energy: -208.433816 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -47.068 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: 261 Temperature: 0.900000 Total energy: -1033.663908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.663908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.463908 (E_RNA) where: Base-Base interactions energy: -603.309 where: short stacking energy: -244.353 Base-Backbone interact. energy: -1.880 local terms energy: -286.275320 where: bonds (distance) C4'-P energy: -52.532 bonds (distance) P-C4' energy: -62.414 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -77.724 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: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1062.728165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.728165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.728165 (E_RNA) where: Base-Base interactions energy: -630.772 where: short stacking energy: -254.082 Base-Backbone interact. energy: -1.188 local terms energy: -286.768688 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -62.003 flat angles C4'-P-C4' energy: -59.910 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -75.828 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: 261 Temperature: 1.000000 Total energy: -1018.555137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.555137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.355137 (E_RNA) where: Base-Base interactions energy: -582.865 where: short stacking energy: -256.430 Base-Backbone interact. energy: -2.439 local terms energy: -291.050674 where: bonds (distance) C4'-P energy: -53.984 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -60.573 flat angles P-C4'-P energy: -46.516 tors. eta vs tors. theta energy: -78.085 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: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -996.331418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.331418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.931418 (E_RNA) where: Base-Base interactions energy: -587.716 where: short stacking energy: -240.760 Base-Backbone interact. energy: 0.619 local terms energy: -268.834424 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -64.195 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -74.269 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: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -964.464859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.464859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.264859 (E_RNA) where: Base-Base interactions energy: -559.258 where: short stacking energy: -238.586 Base-Backbone interact. energy: -2.356 local terms energy: -260.650257 where: bonds (distance) C4'-P energy: -58.925 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -75.710 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: 261 Temperature: 1.150000 Total energy: -912.500950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.500950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.300950 (E_RNA) where: Base-Base interactions energy: -515.477 where: short stacking energy: -209.681 Base-Backbone interact. energy: -1.911 local terms energy: -252.913054 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -59.676 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: 261 Temperature: 1.200000 Total energy: -858.996405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.996405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.996405 (E_RNA) where: Base-Base interactions energy: -487.064 where: short stacking energy: -204.901 Base-Backbone interact. energy: -0.717 local terms energy: -227.215728 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -56.781 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: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -831.824450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.824450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.824450 (E_RNA) where: Base-Base interactions energy: -471.033 where: short stacking energy: -177.807 Base-Backbone interact. energy: 0.704 local terms energy: -226.495157 where: bonds (distance) C4'-P energy: -57.870 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -40.818 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: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -853.414891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.414891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.214891 (E_RNA) where: Base-Base interactions energy: -466.795 where: short stacking energy: -197.796 Base-Backbone interact. energy: -0.370 local terms energy: -244.049691 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -63.851 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -46.349 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: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -765.826464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.826464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.226464 (E_RNA) where: Base-Base interactions energy: -417.659 where: short stacking energy: -164.009 Base-Backbone interact. energy: -1.293 local terms energy: -208.274719 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -44.339 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: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1073.027203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.027203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.827203 (E_RNA) where: Base-Base interactions energy: -633.202 where: short stacking energy: -259.173 Base-Backbone interact. energy: -0.886 local terms energy: -296.739341 where: bonds (distance) C4'-P energy: -58.671 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -43.297 tors. eta vs tors. theta energy: -80.050 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: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1026.041212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.041212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.041212 (E_RNA) where: Base-Base interactions energy: -603.557 where: short stacking energy: -249.067 Base-Backbone interact. energy: -1.812 local terms energy: -276.672477 where: bonds (distance) C4'-P energy: -54.475 bonds (distance) P-C4' energy: -63.401 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -67.398 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: 262 Temperature: 1.000000 Total energy: -1003.673511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.673511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.673511 (E_RNA) where: Base-Base interactions energy: -589.455 where: short stacking energy: -252.076 Base-Backbone interact. energy: -0.633 local terms energy: -269.585843 where: bonds (distance) C4'-P energy: -52.739 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -77.451 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: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1004.377830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.377830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.177830 (E_RNA) where: Base-Base interactions energy: -587.490 where: short stacking energy: -237.390 Base-Backbone interact. energy: -0.169 local terms energy: -274.518482 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -59.454 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -69.395 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: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -933.997832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.997832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.597832 (E_RNA) where: Base-Base interactions energy: -553.754 where: short stacking energy: -221.420 Base-Backbone interact. energy: 2.127 local terms energy: -241.971558 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -56.378 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: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -950.982993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.982993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.982993 (E_RNA) where: Base-Base interactions energy: -550.335 where: short stacking energy: -226.509 Base-Backbone interact. energy: -1.532 local terms energy: -255.115914 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -60.125 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -73.447 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: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -845.087098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.087098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.887098 (E_RNA) where: Base-Base interactions energy: -471.877 where: short stacking energy: -196.736 Base-Backbone interact. energy: -1.585 local terms energy: -229.424475 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -64.110 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: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -823.549103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.549103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.349103 (E_RNA) where: Base-Base interactions energy: -468.852 where: short stacking energy: -194.967 Base-Backbone interact. energy: 0.960 local terms energy: -213.457148 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -50.883 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: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -839.502802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.502802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.102802 (E_RNA) where: Base-Base interactions energy: -477.661 where: short stacking energy: -200.079 Base-Backbone interact. energy: -1.590 local terms energy: -219.851700 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -49.980 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: 262 Temperature: 1.350000 Total energy: -761.667062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.667062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.267062 (E_RNA) where: Base-Base interactions energy: -424.165 where: short stacking energy: -165.405 Base-Backbone interact. energy: 1.583 local terms energy: -198.685347 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -38.567 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: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1069.208642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.208642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.208642 (E_RNA) where: Base-Base interactions energy: -640.357 where: short stacking energy: -272.891 Base-Backbone interact. energy: -1.774 local terms energy: -283.078064 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -74.886 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: 263 Temperature: 0.950000 Total energy: -1020.439627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.439627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.039627 (E_RNA) where: Base-Base interactions energy: -603.239 where: short stacking energy: -254.831 Base-Backbone interact. energy: -1.454 local terms energy: -275.346038 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -60.218 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -75.536 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: 263 Temperature: 1.000000 Total energy: -1022.239621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.239621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.239621 (E_RNA) where: Base-Base interactions energy: -600.594 where: short stacking energy: -268.718 Base-Backbone interact. energy: -0.516 local terms energy: -277.129172 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -59.442 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -77.853 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: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -994.483765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.483765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.483765 (E_RNA) where: Base-Base interactions energy: -584.447 where: short stacking energy: -243.509 Base-Backbone interact. energy: -0.356 local terms energy: -265.680315 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -72.494 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: 263 Temperature: 1.100000 Total energy: -948.577645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.577645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.377645 (E_RNA) where: Base-Base interactions energy: -550.127 where: short stacking energy: -234.588 Base-Backbone interact. energy: 3.099 local terms energy: -259.349231 where: bonds (distance) C4'-P energy: -59.363 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -61.931 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: 263 Temperature: 1.150000 Total energy: -980.175611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.175611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.975611 (E_RNA) where: Base-Base interactions energy: -579.680 where: short stacking energy: -233.823 Base-Backbone interact. energy: -0.695 local terms energy: -257.601252 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -57.072 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -66.450 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: 263 Temperature: 1.200000 Total energy: -845.436842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.436842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.436842 (E_RNA) where: Base-Base interactions energy: -471.319 where: short stacking energy: -199.338 Base-Backbone interact. energy: 1.406 local terms energy: -231.523013 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -55.730 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: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -812.150059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.150059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.750059 (E_RNA) where: Base-Base interactions energy: -458.508 where: short stacking energy: -197.345 Base-Backbone interact. energy: -0.509 local terms energy: -212.733122 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -57.590 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: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -813.114379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.114379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.714379 (E_RNA) where: Base-Base interactions energy: -449.275 where: short stacking energy: -194.841 Base-Backbone interact. energy: -0.451 local terms energy: -222.988133 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -51.408 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: 263 Temperature: 1.350000 Total energy: -754.103746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.103746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.903746 (E_RNA) where: Base-Base interactions energy: -426.184 where: short stacking energy: -175.268 Base-Backbone interact. energy: -0.190 local terms energy: -185.528899 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -40.300 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: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1054.380524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.380524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.980524 (E_RNA) where: Base-Base interactions energy: -627.912 where: short stacking energy: -267.397 Base-Backbone interact. energy: -1.371 local terms energy: -284.697794 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -59.010 flat angles C4'-P-C4' energy: -62.374 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -80.647 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: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1026.060557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.060557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.060557 (E_RNA) where: Base-Base interactions energy: -592.772 where: short stacking energy: -255.966 Base-Backbone interact. energy: 0.730 local terms energy: -290.018976 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -58.516 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -74.716 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: 264 Temperature: 1.000000 Total energy: -1019.134579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.134579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.134579 (E_RNA) where: Base-Base interactions energy: -593.559 where: short stacking energy: -274.854 Base-Backbone interact. energy: -0.286 local terms energy: -281.289579 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -55.567 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -82.161 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: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -978.156472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.156472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.956472 (E_RNA) where: Base-Base interactions energy: -574.536 where: short stacking energy: -239.323 Base-Backbone interact. energy: -1.114 local terms energy: -260.306255 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -70.577 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: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -937.208990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.208990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.008990 (E_RNA) where: Base-Base interactions energy: -540.744 where: short stacking energy: -223.429 Base-Backbone interact. energy: -0.456 local terms energy: -253.809096 where: bonds (distance) C4'-P energy: -56.719 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -59.616 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: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -935.822586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.822586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.422586 (E_RNA) where: Base-Base interactions energy: -556.096 where: short stacking energy: -229.249 Base-Backbone interact. energy: -0.353 local terms energy: -238.973830 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -63.442 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: 264 Temperature: 1.200000 Total energy: -862.334670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.334670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.934670 (E_RNA) where: Base-Base interactions energy: -468.718 where: short stacking energy: -200.795 Base-Backbone interact. energy: -0.383 local terms energy: -252.833273 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -53.607 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: 264 Temperature: 1.250000 Total energy: -841.414381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.414381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.014381 (E_RNA) where: Base-Base interactions energy: -468.481 where: short stacking energy: -187.022 Base-Backbone interact. energy: -0.458 local terms energy: -232.075520 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -52.582 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: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -777.695591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.695591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.295591 (E_RNA) where: Base-Base interactions energy: -422.440 where: short stacking energy: -174.265 Base-Backbone interact. energy: 0.007 local terms energy: -214.862241 where: bonds (distance) C4'-P energy: -58.080 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -46.712 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: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -771.653254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.653254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.253254 (E_RNA) where: Base-Base interactions energy: -435.498 where: short stacking energy: -178.429 Base-Backbone interact. energy: -1.142 local terms energy: -194.613340 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -33.397 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: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1091.815880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.815880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.815880 (E_RNA) where: Base-Base interactions energy: -644.315 where: short stacking energy: -287.840 Base-Backbone interact. energy: -1.820 local terms energy: -301.680950 where: bonds (distance) C4'-P energy: -60.559 bonds (distance) P-C4' energy: -55.910 flat angles C4'-P-C4' energy: -63.489 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -81.355 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: 265 Temperature: 0.950000 Total energy: -1024.736595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.736595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.536595 (E_RNA) where: Base-Base interactions energy: -604.409 where: short stacking energy: -253.759 Base-Backbone interact. energy: -0.464 local terms energy: -277.663902 where: bonds (distance) C4'-P energy: -55.677 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -77.488 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: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -998.328100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.328100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.928100 (E_RNA) where: Base-Base interactions energy: -578.245 where: short stacking energy: -227.688 Base-Backbone interact. energy: -0.848 local terms energy: -278.835208 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -60.207 flat angles C4'-P-C4' energy: -65.745 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -62.917 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: 265 Temperature: 1.050000 Total energy: -964.278260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.278260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.278260 (E_RNA) where: Base-Base interactions energy: -564.546 where: short stacking energy: -227.958 Base-Backbone interact. energy: 1.842 local terms energy: -257.574691 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -58.441 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -62.133 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: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -967.780064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.780064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.380064 (E_RNA) where: Base-Base interactions energy: -565.173 where: short stacking energy: -226.823 Base-Backbone interact. energy: -1.238 local terms energy: -260.968897 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -76.907 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: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -957.947010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.947010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.947010 (E_RNA) where: Base-Base interactions energy: -563.483 where: short stacking energy: -229.108 Base-Backbone interact. energy: 1.245 local terms energy: -251.709083 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -73.160 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: 265 Temperature: 1.200000 Total energy: -847.617152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.617152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.617152 (E_RNA) where: Base-Base interactions energy: -488.401 where: short stacking energy: -199.481 Base-Backbone interact. energy: -0.495 local terms energy: -214.721445 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -48.805 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: 265 Temperature: 1.250000 Total energy: -811.989073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.989073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.789073 (E_RNA) where: Base-Base interactions energy: -445.207 where: short stacking energy: -177.274 Base-Backbone interact. energy: -1.245 local terms energy: -223.336979 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -56.572 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -46.032 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: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -810.697655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.697655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.897655 (E_RNA) where: Base-Base interactions energy: -464.121 where: short stacking energy: -183.429 Base-Backbone interact. energy: -1.576 local terms energy: -208.201003 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -45.160 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: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -761.442473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.442473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.842473 (E_RNA) where: Base-Base interactions energy: -442.329 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.426 local terms energy: -180.087301 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -44.920 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: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1046.312748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.312748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.312748 (E_RNA) where: Base-Base interactions energy: -622.382 where: short stacking energy: -254.988 Base-Backbone interact. energy: -0.417 local terms energy: -279.513358 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -61.174 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -68.003 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: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1056.859503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.859503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.859503 (E_RNA) where: Base-Base interactions energy: -621.496 where: short stacking energy: -261.576 Base-Backbone interact. energy: -0.009 local terms energy: -291.355363 where: bonds (distance) C4'-P energy: -53.598 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -64.847 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -80.605 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: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -992.591803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.591803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.591803 (E_RNA) where: Base-Base interactions energy: -582.508 where: short stacking energy: -243.342 Base-Backbone interact. energy: 0.259 local terms energy: -275.342913 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -61.782 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -68.784 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: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -988.786677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.786677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.386677 (E_RNA) where: Base-Base interactions energy: -593.996 where: short stacking energy: -239.440 Base-Backbone interact. energy: -0.971 local terms energy: -253.420603 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -64.320 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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -964.147502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.147502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.147502 (E_RNA) where: Base-Base interactions energy: -561.760 where: short stacking energy: -239.919 Base-Backbone interact. energy: -1.185 local terms energy: -257.202604 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -66.784 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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -935.499092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.499092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.299092 (E_RNA) where: Base-Base interactions energy: -533.262 where: short stacking energy: -220.838 Base-Backbone interact. energy: -0.247 local terms energy: -259.789368 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -67.819 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: 266 Temperature: 1.200000 Total energy: -851.608414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.608414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.408414 (E_RNA) where: Base-Base interactions energy: -472.219 where: short stacking energy: -203.737 Base-Backbone interact. energy: -0.672 local terms energy: -236.517265 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -49.949 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: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -794.020139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.020139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.620139 (E_RNA) where: Base-Base interactions energy: -436.845 where: short stacking energy: -181.806 Base-Backbone interact. energy: -0.680 local terms energy: -216.095337 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -44.893 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: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -800.828991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.828991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.828991 (E_RNA) where: Base-Base interactions energy: -449.377 where: short stacking energy: -191.676 Base-Backbone interact. energy: -0.570 local terms energy: -206.881330 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -45.313 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: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -763.872751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.872751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.872751 (E_RNA) where: Base-Base interactions energy: -431.795 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.620 local terms energy: -196.457576 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -31.896 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: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1042.659736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.659736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.659736 (E_RNA) where: Base-Base interactions energy: -599.813 where: short stacking energy: -263.353 Base-Backbone interact. energy: -2.466 local terms energy: -296.380767 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -57.891 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -47.194 tors. eta vs tors. theta energy: -84.326 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: 267 Temperature: 0.950000 Total energy: -1019.825968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.825968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.825968 (E_RNA) where: Base-Base interactions energy: -592.443 where: short stacking energy: -257.056 Base-Backbone interact. energy: -0.573 local terms energy: -282.810470 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -63.869 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -81.144 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: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1044.323106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.323106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.323106 (E_RNA) where: Base-Base interactions energy: -614.240 where: short stacking energy: -260.026 Base-Backbone interact. energy: 0.814 local terms energy: -286.897417 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -56.500 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -81.629 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: 267 Temperature: 1.050000 Total energy: -972.900343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.900343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.900343 (E_RNA) where: Base-Base interactions energy: -567.503 where: short stacking energy: -229.359 Base-Backbone interact. energy: -0.554 local terms energy: -260.843249 where: bonds (distance) C4'-P energy: -55.989 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -65.658 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: 267 Temperature: 1.100000 Total energy: -951.740882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.740882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.340882 (E_RNA) where: Base-Base interactions energy: -571.735 where: short stacking energy: -249.681 Base-Backbone interact. energy: 0.622 local terms energy: -240.228433 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -65.871 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: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -911.776363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.776363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.376363 (E_RNA) where: Base-Base interactions energy: -537.502 where: short stacking energy: -207.703 Base-Backbone interact. energy: 0.385 local terms energy: -234.259614 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -56.522 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: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -855.166485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.166485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.766485 (E_RNA) where: Base-Base interactions energy: -497.816 where: short stacking energy: -196.390 Base-Backbone interact. energy: -0.310 local terms energy: -216.640954 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -52.279 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: 267 Temperature: 1.250000 Total energy: -854.773580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.773580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.173580 (E_RNA) where: Base-Base interactions energy: -484.714 where: short stacking energy: -199.272 Base-Backbone interact. energy: -2.360 local terms energy: -229.099560 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -58.760 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: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -796.741981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.741981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.741981 (E_RNA) where: Base-Base interactions energy: -445.630 where: short stacking energy: -190.139 Base-Backbone interact. energy: 1.419 local terms energy: -208.530919 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -46.472 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: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -754.283632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.283632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.883632 (E_RNA) where: Base-Base interactions energy: -439.555 where: short stacking energy: -165.550 Base-Backbone interact. energy: 2.070 local terms energy: -176.398813 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -36.358 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: 268 Temperature: 0.900000 Total energy: -1044.467252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.467252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.467252 (E_RNA) where: Base-Base interactions energy: -625.049 where: short stacking energy: -247.095 Base-Backbone interact. energy: -1.123 local terms energy: -274.295303 where: bonds (distance) C4'-P energy: -55.040 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -62.171 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -70.944 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: 268 Temperature: 0.950000 Total energy: -1015.811684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.811684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.611684 (E_RNA) where: Base-Base interactions energy: -598.839 where: short stacking energy: -234.854 Base-Backbone interact. energy: -0.637 local terms energy: -274.136005 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -65.753 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -75.689 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: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1029.536047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.536047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.336047 (E_RNA) where: Base-Base interactions energy: -624.144 where: short stacking energy: -271.507 Base-Backbone interact. energy: -0.343 local terms energy: -262.849288 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -60.446 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -73.179 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: 268 Temperature: 1.050000 Total energy: -970.714028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.714028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.314028 (E_RNA) where: Base-Base interactions energy: -577.339 where: short stacking energy: -239.992 Base-Backbone interact. energy: -0.267 local terms energy: -252.708215 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -68.468 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: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -943.414116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.414116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.214116 (E_RNA) where: Base-Base interactions energy: -557.123 where: short stacking energy: -224.160 Base-Backbone interact. energy: 1.136 local terms energy: -245.226692 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -55.121 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -57.936 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: 268 Temperature: 1.150000 Total energy: -933.845003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.845003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.445003 (E_RNA) where: Base-Base interactions energy: -535.545 where: short stacking energy: -224.979 Base-Backbone interact. energy: -0.346 local terms energy: -257.553151 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -66.661 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: 268 Temperature: 1.200000 Total energy: -888.131124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.131124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.731124 (E_RNA) where: Base-Base interactions energy: -517.214 where: short stacking energy: -206.317 Base-Backbone interact. energy: 0.556 local terms energy: -231.072941 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -65.717 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: 268 Temperature: 1.250000 Total energy: -838.893038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.893038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.293038 (E_RNA) where: Base-Base interactions energy: -479.725 where: short stacking energy: -174.489 Base-Backbone interact. energy: -0.253 local terms energy: -220.315534 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -53.409 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: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -788.593840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.593840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.193840 (E_RNA) where: Base-Base interactions energy: -450.153 where: short stacking energy: -175.513 Base-Backbone interact. energy: 0.720 local terms energy: -198.760696 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -39.730 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: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -758.378486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.378486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.378486 (E_RNA) where: Base-Base interactions energy: -409.827 where: short stacking energy: -163.283 Base-Backbone interact. energy: 2.217 local terms energy: -215.768895 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -41.171 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: 269 Temperature: 0.900000 Total energy: -1050.120825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.120825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.120825 (E_RNA) where: Base-Base interactions energy: -611.576 where: short stacking energy: -261.471 Base-Backbone interact. energy: -1.548 local terms energy: -292.996428 where: bonds (distance) C4'-P energy: -58.477 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -77.401 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: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1057.425199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.425199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.425199 (E_RNA) where: Base-Base interactions energy: -624.598 where: short stacking energy: -265.151 Base-Backbone interact. energy: -1.055 local terms energy: -287.772449 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -59.262 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -81.361 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: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1007.244429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.244429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.044429 (E_RNA) where: Base-Base interactions energy: -589.239 where: short stacking energy: -256.723 Base-Backbone interact. energy: -2.118 local terms energy: -273.687530 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -63.552 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -74.901 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: 269 Temperature: 1.050000 Total energy: -965.574627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.574627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.374627 (E_RNA) where: Base-Base interactions energy: -552.028 where: short stacking energy: -219.226 Base-Backbone interact. energy: -2.046 local terms energy: -269.300801 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -64.526 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -60.570 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: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -979.859575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.859575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.659575 (E_RNA) where: Base-Base interactions energy: -577.207 where: short stacking energy: -241.727 Base-Backbone interact. energy: -1.230 local terms energy: -259.222961 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -71.389 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: 269 Temperature: 1.150000 Total energy: -917.454173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.454173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.254173 (E_RNA) where: Base-Base interactions energy: -523.443 where: short stacking energy: -214.226 Base-Backbone interact. energy: -1.304 local terms energy: -250.506388 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -58.081 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: 269 Temperature: 1.200000 Total energy: -874.378075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.378075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.778075 (E_RNA) where: Base-Base interactions energy: -492.907 where: short stacking energy: -204.985 Base-Backbone interact. energy: 0.720 local terms energy: -243.591324 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -51.980 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: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -840.014324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.014324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.814324 (E_RNA) where: Base-Base interactions energy: -472.764 where: short stacking energy: -193.185 Base-Backbone interact. energy: 4.855 local terms energy: -229.905191 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -48.986 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: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -799.405508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.405508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.205508 (E_RNA) where: Base-Base interactions energy: -450.750 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.788 local terms energy: -205.667181 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -29.119 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: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -739.923091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.923091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.723091 (E_RNA) where: Base-Base interactions energy: -407.584 where: short stacking energy: -158.613 Base-Backbone interact. energy: -1.430 local terms energy: -188.709520 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -32.750 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: 270 Temperature: 0.900000 Total energy: -1053.018346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.018346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.818346 (E_RNA) where: Base-Base interactions energy: -622.416 where: short stacking energy: -259.358 Base-Backbone interact. energy: -2.274 local terms energy: -286.128475 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -65.388 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -79.993 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: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1040.232128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.232128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.232128 (E_RNA) where: Base-Base interactions energy: -609.368 where: short stacking energy: -246.392 Base-Backbone interact. energy: -0.618 local terms energy: -286.246195 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -65.648 flat angles P-C4'-P energy: -46.110 tors. eta vs tors. theta energy: -77.824 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: 270 Temperature: 1.000000 Total energy: -1000.735531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.735531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.735531 (E_RNA) where: Base-Base interactions energy: -578.146 where: short stacking energy: -240.441 Base-Backbone interact. energy: -0.361 local terms energy: -278.227861 where: bonds (distance) C4'-P energy: -57.546 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -73.308 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: 270 Temperature: 1.050000 Total energy: -961.327345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.327345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.127345 (E_RNA) where: Base-Base interactions energy: -565.244 where: short stacking energy: -231.860 Base-Backbone interact. energy: -0.636 local terms energy: -253.247354 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -70.895 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: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -969.993359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.993359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.593359 (E_RNA) where: Base-Base interactions energy: -578.020 where: short stacking energy: -258.416 Base-Backbone interact. energy: -0.340 local terms energy: -251.233424 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -75.128 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: 270 Temperature: 1.150000 Total energy: -942.541281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.541281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.541281 (E_RNA) where: Base-Base interactions energy: -543.768 where: short stacking energy: -223.374 Base-Backbone interact. energy: -0.004 local terms energy: -254.769164 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -64.413 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: 270 Temperature: 1.200000 Total energy: -885.001810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.001810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.801810 (E_RNA) where: Base-Base interactions energy: -503.881 where: short stacking energy: -208.776 Base-Backbone interact. energy: 1.974 local terms energy: -240.894748 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -64.983 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: 270 Temperature: 1.250000 Total energy: -809.405916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.405916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.405916 (E_RNA) where: Base-Base interactions energy: -457.365 where: short stacking energy: -191.233 Base-Backbone interact. energy: 3.804 local terms energy: -211.844281 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -51.515 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: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -835.328356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.328356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.128356 (E_RNA) where: Base-Base interactions energy: -458.169 where: short stacking energy: -211.865 Base-Backbone interact. energy: 1.296 local terms energy: -236.255190 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -53.868 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: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -770.316364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.316364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.716364 (E_RNA) where: Base-Base interactions energy: -443.459 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.098 local terms energy: -197.158909 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -46.331 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: 271 Temperature: 0.900000 Total energy: -1051.188175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.188175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.988175 (E_RNA) where: Base-Base interactions energy: -620.158 where: short stacking energy: -250.552 Base-Backbone interact. energy: 1.078 local terms energy: -289.907600 where: bonds (distance) C4'-P energy: -59.186 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -69.319 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: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1062.665483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.665483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.665483 (E_RNA) where: Base-Base interactions energy: -629.931 where: short stacking energy: -262.689 Base-Backbone interact. energy: 1.233 local terms energy: -289.967427 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -67.033 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -78.155 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: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1015.075878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.075878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.075878 (E_RNA) where: Base-Base interactions energy: -586.898 where: short stacking energy: -250.731 Base-Backbone interact. energy: -0.534 local terms energy: -283.643395 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -78.192 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: 271 Temperature: 1.050000 Total energy: -963.323474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.323474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.123474 (E_RNA) where: Base-Base interactions energy: -563.805 where: short stacking energy: -236.011 Base-Backbone interact. energy: 1.580 local terms energy: -258.897987 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -63.459 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: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -979.297038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.297038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.097038 (E_RNA) where: Base-Base interactions energy: -577.200 where: short stacking energy: -261.018 Base-Backbone interact. energy: 1.800 local terms energy: -261.696770 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -80.831 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: 271 Temperature: 1.150000 Total energy: -921.536069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.536069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.336069 (E_RNA) where: Base-Base interactions energy: -524.294 where: short stacking energy: -225.417 Base-Backbone interact. energy: -0.995 local terms energy: -254.047218 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -72.561 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: 271 Temperature: 1.200000 Total energy: -882.061581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.061581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.061581 (E_RNA) where: Base-Base interactions energy: -525.105 where: short stacking energy: -218.427 Base-Backbone interact. energy: -0.680 local terms energy: -221.277288 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -55.711 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: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -799.159172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.159172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.759172 (E_RNA) where: Base-Base interactions energy: -446.910 where: short stacking energy: -186.040 Base-Backbone interact. energy: -0.619 local terms energy: -211.229260 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -49.689 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: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -839.618415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.618415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.018415 (E_RNA) where: Base-Base interactions energy: -475.698 where: short stacking energy: -191.741 Base-Backbone interact. energy: -1.148 local terms energy: -224.171885 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -50.267 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: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -745.789260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.789260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.589260 (E_RNA) where: Base-Base interactions energy: -392.873 where: short stacking energy: -163.582 Base-Backbone interact. energy: 1.044 local terms energy: -220.760690 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -37.604 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: 272 Temperature: 0.900000 Total energy: -1045.596728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.596728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.596728 (E_RNA) where: Base-Base interactions energy: -593.507 where: short stacking energy: -243.932 Base-Backbone interact. energy: -1.698 local terms energy: -306.391997 where: bonds (distance) C4'-P energy: -63.089 bonds (distance) P-C4' energy: -58.342 flat angles C4'-P-C4' energy: -61.880 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -82.587 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: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1041.303281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.303281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.303281 (E_RNA) where: Base-Base interactions energy: -614.143 where: short stacking energy: -251.083 Base-Backbone interact. energy: -0.846 local terms energy: -282.314123 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -74.303 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: 272 Temperature: 1.000000 Total energy: -998.296759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.296759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.296759 (E_RNA) where: Base-Base interactions energy: -573.182 where: short stacking energy: -253.207 Base-Backbone interact. energy: -0.899 local terms energy: -280.215941 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -61.448 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -77.002 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: 272 Temperature: 1.050000 Total energy: -962.891056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.891056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.691056 (E_RNA) where: Base-Base interactions energy: -570.662 where: short stacking energy: -242.324 Base-Backbone interact. energy: 0.613 local terms energy: -250.642843 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -59.382 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -60.578 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: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -961.404924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.404924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.204924 (E_RNA) where: Base-Base interactions energy: -551.671 where: short stacking energy: -232.608 Base-Backbone interact. energy: -0.956 local terms energy: -266.577213 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -81.849 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: 272 Temperature: 1.150000 Total energy: -917.634816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.634816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.434816 (E_RNA) where: Base-Base interactions energy: -515.762 where: short stacking energy: -205.355 Base-Backbone interact. energy: -1.311 local terms energy: -258.361928 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -58.914 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -64.905 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: 272 Temperature: 1.200000 Total energy: -909.769957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.769957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.569957 (E_RNA) where: Base-Base interactions energy: -528.666 where: short stacking energy: -207.528 Base-Backbone interact. energy: -0.210 local terms energy: -238.693628 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -61.447 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: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -863.577354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.577354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.377354 (E_RNA) where: Base-Base interactions energy: -497.500 where: short stacking energy: -190.859 Base-Backbone interact. energy: 2.154 local terms energy: -226.031100 where: bonds (distance) C4'-P energy: -54.401 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -49.120 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: 272 Temperature: 1.300000 Total energy: -793.139235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.139235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.139235 (E_RNA) where: Base-Base interactions energy: -425.188 where: short stacking energy: -165.797 Base-Backbone interact. energy: 0.819 local terms energy: -224.770559 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -59.052 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -45.308 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: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -750.720053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.720053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.920053 (E_RNA) where: Base-Base interactions energy: -404.708 where: short stacking energy: -175.677 Base-Backbone interact. energy: -0.269 local terms energy: -217.943592 where: bonds (distance) C4'-P energy: -51.585 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -42.384 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: 273 Temperature: 0.900000 Total energy: -1052.683592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.683592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.483592 (E_RNA) where: Base-Base interactions energy: -632.240 where: short stacking energy: -251.108 Base-Backbone interact. energy: -1.243 local terms energy: -277.000533 where: bonds (distance) C4'-P energy: -58.645 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -71.322 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: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1055.702398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.702398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.702398 (E_RNA) where: Base-Base interactions energy: -617.887 where: short stacking energy: -249.165 Base-Backbone interact. energy: -1.135 local terms energy: -292.680448 where: bonds (distance) C4'-P energy: -59.711 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -78.481 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: 273 Temperature: 1.000000 Total energy: -1003.655590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.655590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.455590 (E_RNA) where: Base-Base interactions energy: -575.241 where: short stacking energy: -260.686 Base-Backbone interact. energy: -1.792 local terms energy: -284.422379 where: bonds (distance) C4'-P energy: -55.060 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -60.826 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -77.147 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: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -977.434108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.434108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.234108 (E_RNA) where: Base-Base interactions energy: -557.567 where: short stacking energy: -238.643 Base-Backbone interact. energy: -4.033 local terms energy: -273.633922 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -60.024 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -68.525 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: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -946.450251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.450251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.450251 (E_RNA) where: Base-Base interactions energy: -548.095 where: short stacking energy: -226.576 Base-Backbone interact. energy: -0.749 local terms energy: -253.606215 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -45.500 tors. eta vs tors. theta energy: -63.762 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: 273 Temperature: 1.150000 Total energy: -937.469982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.469982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.469982 (E_RNA) where: Base-Base interactions energy: -555.041 where: short stacking energy: -228.438 Base-Backbone interact. energy: -0.301 local terms energy: -238.128375 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -60.732 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: 273 Temperature: 1.200000 Total energy: -897.487120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.487120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.287120 (E_RNA) where: Base-Base interactions energy: -519.218 where: short stacking energy: -214.203 Base-Backbone interact. energy: 0.840 local terms energy: -236.909319 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -58.575 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -54.562 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: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -840.851762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.851762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.251762 (E_RNA) where: Base-Base interactions energy: -481.947 where: short stacking energy: -192.722 Base-Backbone interact. energy: 0.136 local terms energy: -220.441127 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -53.475 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: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -808.867359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.867359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.267359 (E_RNA) where: Base-Base interactions energy: -480.509 where: short stacking energy: -190.343 Base-Backbone interact. energy: 1.155 local terms energy: -190.913066 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -46.229 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: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -718.869266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.869266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.469266 (E_RNA) where: Base-Base interactions energy: -402.089 where: short stacking energy: -145.830 Base-Backbone interact. energy: -1.958 local terms energy: -192.422237 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -27.289 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: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1061.064580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.064580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.064580 (E_RNA) where: Base-Base interactions energy: -622.057 where: short stacking energy: -263.426 Base-Backbone interact. energy: -1.182 local terms energy: -293.824885 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -57.955 flat angles C4'-P-C4' energy: -63.352 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -84.398 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: 274 Temperature: 0.950000 Total energy: -1035.221884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.221884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.821884 (E_RNA) where: Base-Base interactions energy: -622.405 where: short stacking energy: -259.052 Base-Backbone interact. energy: -1.938 local terms energy: -270.479040 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -77.108 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: 274 Temperature: 1.000000 Total energy: -999.099850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.099850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.099850 (E_RNA) where: Base-Base interactions energy: -575.093 where: short stacking energy: -248.867 Base-Backbone interact. energy: -0.888 local terms energy: -279.118597 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -66.220 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -77.080 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: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -965.368007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.368007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.168007 (E_RNA) where: Base-Base interactions energy: -559.159 where: short stacking energy: -241.628 Base-Backbone interact. energy: -0.532 local terms energy: -263.476230 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -64.745 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -74.669 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: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -953.999882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.999882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.999882 (E_RNA) where: Base-Base interactions energy: -563.717 where: short stacking energy: -239.585 Base-Backbone interact. energy: 0.345 local terms energy: -246.627315 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -63.466 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: 274 Temperature: 1.150000 Total energy: -909.716977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.716977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.316977 (E_RNA) where: Base-Base interactions energy: -521.796 where: short stacking energy: -206.488 Base-Backbone interact. energy: 0.712 local terms energy: -248.232559 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -63.289 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -57.616 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: 274 Temperature: 1.200000 Total energy: -879.884359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.884359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.884359 (E_RNA) where: Base-Base interactions energy: -494.179 where: short stacking energy: -204.688 Base-Backbone interact. energy: -0.214 local terms energy: -241.491411 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -58.009 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: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -808.108943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.108943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.108943 (E_RNA) where: Base-Base interactions energy: -449.697 where: short stacking energy: -186.991 Base-Backbone interact. energy: -1.272 local terms energy: -213.139385 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -43.123 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: 274 Temperature: 1.300000 Total energy: -783.118251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.118251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.718251 (E_RNA) where: Base-Base interactions energy: -428.595 where: short stacking energy: -189.415 Base-Backbone interact. energy: 0.025 local terms energy: -214.148909 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -43.723 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: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -723.650071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.650071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.850071 (E_RNA) where: Base-Base interactions energy: -381.427 where: short stacking energy: -151.760 Base-Backbone interact. energy: 0.995 local terms energy: -206.418538 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -31.314 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: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1057.398360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.398360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.398360 (E_RNA) where: Base-Base interactions energy: -636.072 where: short stacking energy: -265.911 Base-Backbone interact. energy: -0.309 local terms energy: -277.017349 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -60.590 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -81.492 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: 275 Temperature: 0.950000 Total energy: -1044.072393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.072393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.072393 (E_RNA) where: Base-Base interactions energy: -617.061 where: short stacking energy: -256.602 Base-Backbone interact. energy: -0.666 local terms energy: -282.345896 where: bonds (distance) C4'-P energy: -62.415 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -79.555 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: 275 Temperature: 1.000000 Total energy: -1024.977730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.977730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.777730 (E_RNA) where: Base-Base interactions energy: -613.824 where: short stacking energy: -260.238 Base-Backbone interact. energy: -1.835 local terms energy: -267.118274 where: bonds (distance) C4'-P energy: -52.768 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -77.873 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: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -978.545268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.545268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.145268 (E_RNA) where: Base-Base interactions energy: -578.082 where: short stacking energy: -242.989 Base-Backbone interact. energy: -1.106 local terms energy: -258.957101 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -68.033 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: 275 Temperature: 1.100000 Total energy: -979.231826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.231826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.031826 (E_RNA) where: Base-Base interactions energy: -565.169 where: short stacking energy: -242.873 Base-Backbone interact. energy: 0.102 local terms energy: -271.964414 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -65.345 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: 275 Temperature: 1.150000 Total energy: -914.913211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.913211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.313211 (E_RNA) where: Base-Base interactions energy: -532.493 where: short stacking energy: -222.190 Base-Backbone interact. energy: -0.683 local terms energy: -243.137252 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -63.510 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: 275 Temperature: 1.200000 Total energy: -881.920188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.920188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.320188 (E_RNA) where: Base-Base interactions energy: -484.495 where: short stacking energy: -215.308 Base-Backbone interact. energy: -0.510 local terms energy: -258.314705 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -58.752 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -62.558 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -763.825328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.825328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.425328 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -174.700 Base-Backbone interact. energy: -0.698 local terms energy: -185.544462 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -34.409 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: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -795.157799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.157799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.157799 (E_RNA) where: Base-Base interactions energy: -441.822 where: short stacking energy: -181.447 Base-Backbone interact. energy: 2.210 local terms energy: -220.545867 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -45.772 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: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -710.093403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.093403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.293403 (E_RNA) where: Base-Base interactions energy: -393.583 where: short stacking energy: -165.877 Base-Backbone interact. energy: -1.365 local terms energy: -178.345241 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -34.134 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: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1060.768531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.768531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.168531 (E_RNA) where: Base-Base interactions energy: -624.146 where: short stacking energy: -270.178 Base-Backbone interact. energy: -0.640 local terms energy: -297.382318 where: bonds (distance) C4'-P energy: -59.408 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -62.012 flat angles P-C4'-P energy: -45.594 tors. eta vs tors. theta energy: -73.681 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: 276 Temperature: 0.950000 Total energy: -1019.437161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.437161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.237161 (E_RNA) where: Base-Base interactions energy: -588.282 where: short stacking energy: -260.962 Base-Backbone interact. energy: -1.340 local terms energy: -287.615374 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -65.531 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -79.365 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: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -985.959574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.959574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.759574 (E_RNA) where: Base-Base interactions energy: -586.921 where: short stacking energy: -233.714 Base-Backbone interact. energy: 1.661 local terms energy: -258.499387 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -61.226 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -63.383 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: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -999.726213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.726213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.726213 (E_RNA) where: Base-Base interactions energy: -589.022 where: short stacking energy: -239.677 Base-Backbone interact. energy: 0.867 local terms energy: -267.571317 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -45.098 tors. eta vs tors. theta energy: -66.041 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: 276 Temperature: 1.100000 Total energy: -960.726411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.726411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.726411 (E_RNA) where: Base-Base interactions energy: -570.141 where: short stacking energy: -249.983 Base-Backbone interact. energy: 0.506 local terms energy: -247.091800 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -76.649 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: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -951.462255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.462255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.062255 (E_RNA) where: Base-Base interactions energy: -559.201 where: short stacking energy: -227.102 Base-Backbone interact. energy: -0.875 local terms energy: -250.986331 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -72.788 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: 276 Temperature: 1.200000 Total energy: -895.782731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.782731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.982731 (E_RNA) where: Base-Base interactions energy: -529.260 where: short stacking energy: -226.259 Base-Backbone interact. energy: 1.708 local terms energy: -231.430774 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -68.787 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -811.069745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.069745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.869745 (E_RNA) where: Base-Base interactions energy: -446.488 where: short stacking energy: -174.157 Base-Backbone interact. energy: -0.473 local terms energy: -221.909316 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -43.438 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: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -785.400793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.400793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.400793 (E_RNA) where: Base-Base interactions energy: -449.892 where: short stacking energy: -190.360 Base-Backbone interact. energy: 2.828 local terms energy: -194.336427 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -50.763 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: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -739.178508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.178508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.178508 (E_RNA) where: Base-Base interactions energy: -422.569 where: short stacking energy: -166.753 Base-Backbone interact. energy: 3.927 local terms energy: -185.536361 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -34.229 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: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1065.267059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.267059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.067059 (E_RNA) where: Base-Base interactions energy: -644.271 where: short stacking energy: -272.809 Base-Backbone interact. energy: -1.446 local terms energy: -277.350465 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -73.214 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: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1027.590066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.590066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.390066 (E_RNA) where: Base-Base interactions energy: -606.771 where: short stacking energy: -264.821 Base-Backbone interact. energy: -1.533 local terms energy: -277.086371 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -73.142 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: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1008.425788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.425788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.225788 (E_RNA) where: Base-Base interactions energy: -593.392 where: short stacking energy: -241.961 Base-Backbone interact. energy: -2.001 local terms energy: -270.833002 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -60.243 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -76.483 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: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -977.701487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.701487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.501487 (E_RNA) where: Base-Base interactions energy: -570.740 where: short stacking energy: -240.046 Base-Backbone interact. energy: -0.440 local terms energy: -264.322143 where: bonds (distance) C4'-P energy: -54.656 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -58.259 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -72.181 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: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -968.106229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.106229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.106229 (E_RNA) where: Base-Base interactions energy: -554.966 where: short stacking energy: -244.548 Base-Backbone interact. energy: -0.947 local terms energy: -277.193032 where: bonds (distance) C4'-P energy: -59.605 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -78.306 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: 277 Temperature: 1.150000 Total energy: -880.480744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.480744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.280744 (E_RNA) where: Base-Base interactions energy: -506.874 where: short stacking energy: -218.048 Base-Backbone interact. energy: -1.511 local terms energy: -229.895579 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -61.591 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: 277 Temperature: 1.200000 Total energy: -904.529594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.529594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.329594 (E_RNA) where: Base-Base interactions energy: -515.377 where: short stacking energy: -209.833 Base-Backbone interact. energy: 0.689 local terms energy: -247.641016 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -61.018 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: 277 Temperature: 1.250000 Total energy: -812.616458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.616458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.216458 (E_RNA) where: Base-Base interactions energy: -457.255 where: short stacking energy: -189.114 Base-Backbone interact. energy: 6.367 local terms energy: -221.328853 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -50.875 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: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -796.386568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.386568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.186568 (E_RNA) where: Base-Base interactions energy: -437.291 where: short stacking energy: -184.739 Base-Backbone interact. energy: -0.327 local terms energy: -216.568643 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -55.048 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: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -766.545209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.545209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.145209 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.377 local terms energy: -204.153995 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -38.249 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: 278 Temperature: 0.900000 Total energy: -1049.485429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.485429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.085429 (E_RNA) where: Base-Base interactions energy: -617.597 where: short stacking energy: -267.463 Base-Backbone interact. energy: -0.287 local terms energy: -291.200744 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -61.908 flat angles P-C4'-P energy: -47.457 tors. eta vs tors. theta energy: -76.070 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: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1024.167611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.167611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.967611 (E_RNA) where: Base-Base interactions energy: -608.200 where: short stacking energy: -256.175 Base-Backbone interact. energy: -0.497 local terms energy: -273.270386 where: bonds (distance) C4'-P energy: -61.769 bonds (distance) P-C4' energy: -56.001 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -71.369 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: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1012.465268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.465268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.465268 (E_RNA) where: Base-Base interactions energy: -600.939 where: short stacking energy: -251.509 Base-Backbone interact. energy: -1.826 local terms energy: -265.700137 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -76.861 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: 278 Temperature: 1.050000 Total energy: -991.575058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.575058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.575058 (E_RNA) where: Base-Base interactions energy: -579.353 where: short stacking energy: -238.099 Base-Backbone interact. energy: -1.426 local terms energy: -266.796199 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -73.544 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: 278 Temperature: 1.100000 Total energy: -921.900147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.900147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.900147 (E_RNA) where: Base-Base interactions energy: -526.161 where: short stacking energy: -208.605 Base-Backbone interact. energy: 0.127 local terms energy: -251.866737 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -62.092 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -54.645 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: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -933.004454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.004454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.804454 (E_RNA) where: Base-Base interactions energy: -550.760 where: short stacking energy: -221.608 Base-Backbone interact. energy: -0.735 local terms energy: -239.310397 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -67.850 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: 278 Temperature: 1.200000 Total energy: -830.499563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.499563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.499563 (E_RNA) where: Base-Base interactions energy: -467.643 where: short stacking energy: -193.613 Base-Backbone interact. energy: -1.402 local terms energy: -217.454516 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -38.222 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: 278 Temperature: 1.250000 Total energy: -847.127805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.127805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.127805 (E_RNA) where: Base-Base interactions energy: -485.776 where: short stacking energy: -193.338 Base-Backbone interact. energy: -1.558 local terms energy: -215.793235 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -48.481 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: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -791.950507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.950507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.350507 (E_RNA) where: Base-Base interactions energy: -444.473 where: short stacking energy: -181.048 Base-Backbone interact. energy: 1.092 local terms energy: -209.969591 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -39.003 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: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -781.637368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.637368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.237368 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.145 local terms energy: -205.173829 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -33.260 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: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1050.551267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.551267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.551267 (E_RNA) where: Base-Base interactions energy: -613.948 where: short stacking energy: -258.067 Base-Backbone interact. energy: -0.586 local terms energy: -292.017986 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -56.643 flat angles C4'-P-C4' energy: -64.370 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -74.075 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: 279 Temperature: 0.950000 Total energy: -1035.606158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.606158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.606158 (E_RNA) where: Base-Base interactions energy: -609.565 where: short stacking energy: -258.609 Base-Backbone interact. energy: -2.708 local terms energy: -279.333042 where: bonds (distance) C4'-P energy: -54.885 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -77.128 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: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1031.890357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.890357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.690357 (E_RNA) where: Base-Base interactions energy: -601.458 where: short stacking energy: -243.520 Base-Backbone interact. energy: -1.114 local terms energy: -287.117922 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -79.007 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: 279 Temperature: 1.050000 Total energy: -992.729809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.729809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.529809 (E_RNA) where: Base-Base interactions energy: -588.606 where: short stacking energy: -271.510 Base-Backbone interact. energy: 1.446 local terms energy: -263.369836 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -79.499 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: 279 Temperature: 1.100000 Total energy: -937.711424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.711424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.711424 (E_RNA) where: Base-Base interactions energy: -555.065 where: short stacking energy: -236.820 Base-Backbone interact. energy: -0.288 local terms energy: -238.357841 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -57.810 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: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -940.022781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.022781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.222781 (E_RNA) where: Base-Base interactions energy: -551.499 where: short stacking energy: -237.155 Base-Backbone interact. energy: -1.101 local terms energy: -250.622754 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -65.557 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: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -873.087924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.087924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.687924 (E_RNA) where: Base-Base interactions energy: -516.538 where: short stacking energy: -202.788 Base-Backbone interact. energy: -1.119 local terms energy: -215.030488 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -54.109 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: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -851.544373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.544373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.344373 (E_RNA) where: Base-Base interactions energy: -498.909 where: short stacking energy: -198.690 Base-Backbone interact. energy: 0.392 local terms energy: -210.827218 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -52.916 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: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -753.820546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.820546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.620546 (E_RNA) where: Base-Base interactions energy: -427.001 where: short stacking energy: -157.150 Base-Backbone interact. energy: 1.714 local terms energy: -195.333488 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -35.293 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: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -763.163793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.163793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.163793 (E_RNA) where: Base-Base interactions energy: -407.608 where: short stacking energy: -154.101 Base-Backbone interact. energy: 1.671 local terms energy: -222.226557 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -39.202 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: 280 Temperature: 0.900000 Total energy: -1064.689386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.689386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.289386 (E_RNA) where: Base-Base interactions energy: -631.513 where: short stacking energy: -273.477 Base-Backbone interact. energy: -0.754 local terms energy: -292.021632 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -58.473 flat angles C4'-P-C4' energy: -62.412 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -80.343 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: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1016.036609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.036609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.036609 (E_RNA) where: Base-Base interactions energy: -594.908 where: short stacking energy: -255.798 Base-Backbone interact. energy: -2.223 local terms energy: -274.905582 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -57.597 flat angles C4'-P-C4' energy: -62.466 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -73.558 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: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1032.996203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.996203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.796203 (E_RNA) where: Base-Base interactions energy: -628.968 where: short stacking energy: -275.045 Base-Backbone interact. energy: -0.016 local terms energy: -261.811342 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -81.622 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: 280 Temperature: 1.050000 Total energy: -983.826634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.826634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.826634 (E_RNA) where: Base-Base interactions energy: -574.472 where: short stacking energy: -247.841 Base-Backbone interact. energy: -0.395 local terms energy: -264.959526 where: bonds (distance) C4'-P energy: -59.188 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -81.979 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: 280 Temperature: 1.100000 Total energy: -963.114921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.114921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.114921 (E_RNA) where: Base-Base interactions energy: -563.881 where: short stacking energy: -234.227 Base-Backbone interact. energy: -0.998 local terms energy: -254.236403 where: bonds (distance) C4'-P energy: -54.583 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -69.322 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: 280 Temperature: 1.150000 Total energy: -906.417608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.417608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.217608 (E_RNA) where: Base-Base interactions energy: -520.675 where: short stacking energy: -212.520 Base-Backbone interact. energy: -0.399 local terms energy: -243.143715 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -60.316 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: 280 Temperature: 1.200000 Total energy: -877.070347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.070347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.670347 (E_RNA) where: Base-Base interactions energy: -502.809 where: short stacking energy: -199.521 Base-Backbone interact. energy: -0.097 local terms energy: -233.764848 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -53.944 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: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -820.126783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.126783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.126783 (E_RNA) where: Base-Base interactions energy: -467.500 where: short stacking energy: -176.411 Base-Backbone interact. energy: -0.555 local terms energy: -208.071667 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -32.041 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -761.392206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.392206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.192206 (E_RNA) where: Base-Base interactions energy: -413.142 where: short stacking energy: -153.926 Base-Backbone interact. energy: -1.671 local terms energy: -204.378825 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -41.174 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: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -726.477772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.477772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.877772 (E_RNA) where: Base-Base interactions energy: -398.048 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.114 local terms energy: -189.715776 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -51.110 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: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1071.742078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.742078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.342078 (E_RNA) where: Base-Base interactions energy: -629.788 where: short stacking energy: -257.404 Base-Backbone interact. energy: 0.361 local terms energy: -301.915293 where: bonds (distance) C4'-P energy: -58.383 bonds (distance) P-C4' energy: -61.326 flat angles C4'-P-C4' energy: -62.551 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -82.089 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: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1005.656464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.656464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.256464 (E_RNA) where: Base-Base interactions energy: -591.732 where: short stacking energy: -256.792 Base-Backbone interact. energy: -1.035 local terms energy: -272.489375 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -76.473 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: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1016.025329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.025329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.825329 (E_RNA) where: Base-Base interactions energy: -596.147 where: short stacking energy: -265.072 Base-Backbone interact. energy: 3.059 local terms energy: -280.737238 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -59.311 flat angles P-C4'-P energy: -41.838 tors. eta vs tors. theta energy: -85.176 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: 281 Temperature: 1.050000 Total energy: -984.699778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.699778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.499778 (E_RNA) where: Base-Base interactions energy: -574.813 where: short stacking energy: -239.969 Base-Backbone interact. energy: -1.279 local terms energy: -266.408063 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -71.462 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: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -976.620611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.620611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.420611 (E_RNA) where: Base-Base interactions energy: -573.677 where: short stacking energy: -230.303 Base-Backbone interact. energy: 0.933 local terms energy: -261.676963 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -72.986 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: 281 Temperature: 1.150000 Total energy: -917.232307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.232307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.832307 (E_RNA) where: Base-Base interactions energy: -538.542 where: short stacking energy: -223.842 Base-Backbone interact. energy: 0.272 local terms energy: -238.562273 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -61.316 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: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -847.579955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.579955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.979955 (E_RNA) where: Base-Base interactions energy: -497.123 where: short stacking energy: -207.644 Base-Backbone interact. energy: -1.435 local terms energy: -210.421906 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -795.674874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.674874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.674874 (E_RNA) where: Base-Base interactions energy: -448.589 where: short stacking energy: -191.158 Base-Backbone interact. energy: 2.708 local terms energy: -205.793171 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -40.169 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: 281 Temperature: 1.300000 Total energy: -819.374256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.374256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.174256 (E_RNA) where: Base-Base interactions energy: -466.155 where: short stacking energy: -189.865 Base-Backbone interact. energy: -0.572 local terms energy: -210.446501 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -43.316 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: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -778.235726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.235726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.835726 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.208 local terms energy: -208.531460 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -54.055 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: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1076.154314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.154314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.154314 (E_RNA) where: Base-Base interactions energy: -635.838 where: short stacking energy: -260.466 Base-Backbone interact. energy: -3.356 local terms energy: -292.960827 where: bonds (distance) C4'-P energy: -56.110 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -62.397 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -82.258 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: 282 Temperature: 0.950000 Total energy: -1025.436700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.436700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.436700 (E_RNA) where: Base-Base interactions energy: -600.978 where: short stacking energy: -251.429 Base-Backbone interact. energy: -0.545 local terms energy: -279.912993 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -76.738 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: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -990.819859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.819859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.419859 (E_RNA) where: Base-Base interactions energy: -576.364 where: short stacking energy: -244.284 Base-Backbone interact. energy: -0.193 local terms energy: -273.863376 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -58.545 flat angles P-C4'-P energy: -45.690 tors. eta vs tors. theta energy: -68.035 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: 282 Temperature: 1.050000 Total energy: -1006.981541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.981541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.781541 (E_RNA) where: Base-Base interactions energy: -602.005 where: short stacking energy: -249.017 Base-Backbone interact. energy: -1.282 local terms energy: -261.494883 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -79.247 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: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -965.108455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.108455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.708455 (E_RNA) where: Base-Base interactions energy: -570.730 where: short stacking energy: -239.905 Base-Backbone interact. energy: -1.085 local terms energy: -252.892868 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -54.155 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -70.627 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: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -914.621833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.621833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.421833 (E_RNA) where: Base-Base interactions energy: -529.357 where: short stacking energy: -234.133 Base-Backbone interact. energy: 1.367 local terms energy: -244.431961 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -66.528 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: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -851.801622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.801622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.201622 (E_RNA) where: Base-Base interactions energy: -487.383 where: short stacking energy: -190.436 Base-Backbone interact. energy: -2.205 local terms energy: -223.613778 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -813.952775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.952775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.752775 (E_RNA) where: Base-Base interactions energy: -471.776 where: short stacking energy: -208.025 Base-Backbone interact. energy: 5.598 local terms energy: -205.574245 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -49.307 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: 282 Temperature: 1.300000 Total energy: -821.938232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.938232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.738232 (E_RNA) where: Base-Base interactions energy: -459.762 where: short stacking energy: -194.381 Base-Backbone interact. energy: -0.240 local terms energy: -219.736255 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -50.930 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: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -785.812500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.812500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.812500 (E_RNA) where: Base-Base interactions energy: -458.777 where: short stacking energy: -190.820 Base-Backbone interact. energy: -1.675 local terms energy: -181.360523 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -43.708 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: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1071.938823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.938823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.938823 (E_RNA) where: Base-Base interactions energy: -633.832 where: short stacking energy: -261.922 Base-Backbone interact. energy: -2.062 local terms energy: -292.044764 where: bonds (distance) C4'-P energy: -58.149 bonds (distance) P-C4' energy: -57.855 flat angles C4'-P-C4' energy: -60.501 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -72.321 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: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1040.084166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.084166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.684166 (E_RNA) where: Base-Base interactions energy: -603.046 where: short stacking energy: -262.623 Base-Backbone interact. energy: -1.339 local terms energy: -295.299966 where: bonds (distance) C4'-P energy: -52.400 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -80.875 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: 283 Temperature: 1.000000 Total energy: -995.050822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.050822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.850822 (E_RNA) where: Base-Base interactions energy: -592.702 where: short stacking energy: -239.540 Base-Backbone interact. energy: -1.288 local terms energy: -258.861529 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -58.155 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: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1001.611591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.611591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.411591 (E_RNA) where: Base-Base interactions energy: -577.233 where: short stacking energy: -239.970 Base-Backbone interact. energy: -0.781 local terms energy: -281.398102 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -60.756 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -78.558 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: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -932.371111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.371111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.171111 (E_RNA) where: Base-Base interactions energy: -551.820 where: short stacking energy: -229.377 Base-Backbone interact. energy: 0.136 local terms energy: -238.487883 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -65.328 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: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -884.916021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.916021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.916021 (E_RNA) where: Base-Base interactions energy: -529.628 where: short stacking energy: -207.930 Base-Backbone interact. energy: -0.927 local terms energy: -219.361286 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -54.271 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: 283 Temperature: 1.200000 Total energy: -845.242027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.242027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.642027 (E_RNA) where: Base-Base interactions energy: -465.585 where: short stacking energy: -201.951 Base-Backbone interact. energy: 2.289 local terms energy: -243.346077 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -52.320 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -55.102 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -810.904585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.904585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.704585 (E_RNA) where: Base-Base interactions energy: -444.102 where: short stacking energy: -175.301 Base-Backbone interact. energy: 0.327 local terms energy: -224.930179 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -45.682 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: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -778.435536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.435536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.835536 (E_RNA) where: Base-Base interactions energy: -436.369 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.759 local terms energy: -202.707492 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -37.980 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: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -769.786498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.786498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.586498 (E_RNA) where: Base-Base interactions energy: -434.116 where: short stacking energy: -152.847 Base-Backbone interact. energy: -1.324 local terms energy: -192.145731 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -33.988 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: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1053.669216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.669216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.469216 (E_RNA) where: Base-Base interactions energy: -612.698 where: short stacking energy: -274.100 Base-Backbone interact. energy: -0.902 local terms energy: -297.869087 where: bonds (distance) C4'-P energy: -53.900 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -79.119 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: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1043.492872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.492872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.292872 (E_RNA) where: Base-Base interactions energy: -622.590 where: short stacking energy: -258.680 Base-Backbone interact. energy: -1.023 local terms energy: -277.679280 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -80.489 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: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1021.607689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.607689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.407689 (E_RNA) where: Base-Base interactions energy: -605.367 where: short stacking energy: -265.849 Base-Backbone interact. energy: 0.264 local terms energy: -274.304777 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -56.924 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -76.051 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: 284 Temperature: 1.050000 Total energy: -982.411625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.411625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.011625 (E_RNA) where: Base-Base interactions energy: -576.909 where: short stacking energy: -233.168 Base-Backbone interact. energy: -0.666 local terms energy: -264.437162 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -59.787 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -66.213 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: 284 Temperature: 1.100000 Total energy: -928.149830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.149830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.949830 (E_RNA) where: Base-Base interactions energy: -530.563 where: short stacking energy: -220.628 Base-Backbone interact. energy: -0.484 local terms energy: -254.902857 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -60.653 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -62.677 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: 284 Temperature: 1.150000 Total energy: -886.545479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.545479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.345479 (E_RNA) where: Base-Base interactions energy: -482.697 where: short stacking energy: -187.788 Base-Backbone interact. energy: -1.568 local terms energy: -260.080254 where: bonds (distance) C4'-P energy: -54.042 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -55.404 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: 284 Temperature: 1.200000 Total energy: -858.094608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.094608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.094608 (E_RNA) where: Base-Base interactions energy: -475.517 where: short stacking energy: -184.449 Base-Backbone interact. energy: 0.000 local terms energy: -238.577180 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -60.096 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: 284 Temperature: 1.250000 Total energy: -806.592288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.592288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.792288 (E_RNA) where: Base-Base interactions energy: -460.767 where: short stacking energy: -178.777 Base-Backbone interact. energy: -0.484 local terms energy: -208.540783 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -46.633 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: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -802.741365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.741365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.941365 (E_RNA) where: Base-Base interactions energy: -440.544 where: short stacking energy: -177.734 Base-Backbone interact. energy: 1.924 local terms energy: -227.321790 where: bonds (distance) C4'-P energy: -55.573 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -38.483 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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -735.530663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.530663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.530663 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.723 local terms energy: -191.475095 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -32.893 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: 285 Temperature: 0.900000 Total energy: -1070.925013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.925013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.725013 (E_RNA) where: Base-Base interactions energy: -630.769 where: short stacking energy: -290.340 Base-Backbone interact. energy: -0.309 local terms energy: -297.647782 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -56.621 flat angles C4'-P-C4' energy: -65.425 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -86.959 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: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1054.816385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.816385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.816385 (E_RNA) where: Base-Base interactions energy: -632.794 where: short stacking energy: -271.144 Base-Backbone interact. energy: 1.179 local terms energy: -279.201109 where: bonds (distance) C4'-P energy: -56.267 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -61.441 flat angles P-C4'-P energy: -43.034 tors. eta vs tors. theta energy: -73.238 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: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1018.724677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.724677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.724677 (E_RNA) where: Base-Base interactions energy: -608.942 where: short stacking energy: -272.035 Base-Backbone interact. energy: 0.491 local terms energy: -266.273968 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -80.320 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: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -980.748367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.748367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.548367 (E_RNA) where: Base-Base interactions energy: -578.117 where: short stacking energy: -245.030 Base-Backbone interact. energy: -2.590 local terms energy: -257.841455 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -65.683 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: 285 Temperature: 1.100000 Total energy: -968.158204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.158204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.158204 (E_RNA) where: Base-Base interactions energy: -564.872 where: short stacking energy: -236.355 Base-Backbone interact. energy: -0.378 local terms energy: -258.907633 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -61.290 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: -900.863968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.863968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.463968 (E_RNA) where: Base-Base interactions energy: -525.946 where: short stacking energy: -215.607 Base-Backbone interact. energy: 1.674 local terms energy: -236.191579 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -62.223 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: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -834.741466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.741466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.741466 (E_RNA) where: Base-Base interactions energy: -478.095 where: short stacking energy: -189.616 Base-Backbone interact. energy: 0.778 local terms energy: -222.424217 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -64.676 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -48.939 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: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -825.118977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.118977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.118977 (E_RNA) where: Base-Base interactions energy: -462.320 where: short stacking energy: -187.284 Base-Backbone interact. energy: -0.627 local terms energy: -218.172055 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -59.904 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: 285 Temperature: 1.300000 Total energy: -835.757429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.757429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.557429 (E_RNA) where: Base-Base interactions energy: -483.567 where: short stacking energy: -189.073 Base-Backbone interact. energy: -0.530 local terms energy: -218.460493 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -60.290 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -53.550 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: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -736.379855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.379855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.179855 (E_RNA) where: Base-Base interactions energy: -393.852 where: short stacking energy: -147.946 Base-Backbone interact. energy: -1.013 local terms energy: -208.315390 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -30.472 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: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1072.216893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.216893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.216893 (E_RNA) where: Base-Base interactions energy: -639.965 where: short stacking energy: -277.993 Base-Backbone interact. energy: -0.801 local terms energy: -287.450005 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -64.352 flat angles P-C4'-P energy: -45.128 tors. eta vs tors. theta energy: -82.446 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: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1053.353408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.353408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.353408 (E_RNA) where: Base-Base interactions energy: -608.183 where: short stacking energy: -267.863 Base-Backbone interact. energy: -0.628 local terms energy: -300.542611 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -63.376 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -41.837 tors. eta vs tors. theta energy: -85.821 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: 286 Temperature: 1.000000 Total energy: -968.670281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.670281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.470281 (E_RNA) where: Base-Base interactions energy: -572.604 where: short stacking energy: -232.998 Base-Backbone interact. energy: -0.819 local terms energy: -253.047510 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -60.190 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: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1001.245724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.245724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.045724 (E_RNA) where: Base-Base interactions energy: -578.478 where: short stacking energy: -273.676 Base-Backbone interact. energy: 3.192 local terms energy: -283.759573 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -55.930 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -43.870 tors. eta vs tors. theta energy: -75.680 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: 286 Temperature: 1.100000 Total energy: -930.831612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.831612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.831612 (E_RNA) where: Base-Base interactions energy: -533.322 where: short stacking energy: -228.141 Base-Backbone interact. energy: -0.947 local terms energy: -252.562668 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -70.843 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: 286 Temperature: 1.150000 Total energy: -927.829596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.829596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.829596 (E_RNA) where: Base-Base interactions energy: -529.878 where: short stacking energy: -214.819 Base-Backbone interact. energy: 0.656 local terms energy: -254.607562 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -64.312 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: 286 Temperature: 1.200000 Total energy: -851.175993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.175993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.175993 (E_RNA) where: Base-Base interactions energy: -481.512 where: short stacking energy: -198.429 Base-Backbone interact. energy: 1.051 local terms energy: -226.715082 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -24.592 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: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -808.670891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.670891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.470891 (E_RNA) where: Base-Base interactions energy: -450.846 where: short stacking energy: -185.820 Base-Backbone interact. energy: 1.623 local terms energy: -217.248523 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -48.137 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: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -770.088240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.088240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.888240 (E_RNA) where: Base-Base interactions energy: -426.339 where: short stacking energy: -174.676 Base-Backbone interact. energy: 1.058 local terms energy: -202.606976 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -35.995 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: 286 Temperature: 1.350000 Total energy: -768.160993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.160993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.760993 (E_RNA) where: Base-Base interactions energy: -425.679 where: short stacking energy: -178.019 Base-Backbone interact. energy: -0.703 local terms energy: -201.378601 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -46.218 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: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1067.928506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.928506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.928506 (E_RNA) where: Base-Base interactions energy: -621.731 where: short stacking energy: -251.446 Base-Backbone interact. energy: -0.909 local terms energy: -301.288391 where: bonds (distance) C4'-P energy: -61.401 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -61.219 flat angles P-C4'-P energy: -48.018 tors. eta vs tors. theta energy: -79.091 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: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1029.409509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.409509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.409509 (E_RNA) where: Base-Base interactions energy: -615.992 where: short stacking energy: -267.804 Base-Backbone interact. energy: -1.102 local terms energy: -268.315355 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -71.932 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: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -987.276809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.276809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.276809 (E_RNA) where: Base-Base interactions energy: -567.705 where: short stacking energy: -260.355 Base-Backbone interact. energy: -0.887 local terms energy: -274.684632 where: bonds (distance) C4'-P energy: -56.718 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -65.506 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -76.183 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: 287 Temperature: 1.050000 Total energy: -969.358936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.358936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.358936 (E_RNA) where: Base-Base interactions energy: -555.800 where: short stacking energy: -226.164 Base-Backbone interact. energy: -0.853 local terms energy: -268.706073 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -58.807 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -72.539 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: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -979.355449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.355449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.355449 (E_RNA) where: Base-Base interactions energy: -567.092 where: short stacking energy: -243.239 Base-Backbone interact. energy: -1.208 local terms energy: -267.055325 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -80.926 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: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -951.589115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.589115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.589115 (E_RNA) where: Base-Base interactions energy: -553.183 where: short stacking energy: -241.333 Base-Backbone interact. energy: 4.386 local terms energy: -267.792069 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -74.428 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: 287 Temperature: 1.200000 Total energy: -853.309663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.309663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.109663 (E_RNA) where: Base-Base interactions energy: -476.505 where: short stacking energy: -201.536 Base-Backbone interact. energy: -1.926 local terms energy: -232.678320 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -55.458 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: 287 Temperature: 1.250000 Total energy: -787.195760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.195760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.995760 (E_RNA) where: Base-Base interactions energy: -437.449 where: short stacking energy: -185.537 Base-Backbone interact. energy: 0.823 local terms energy: -208.369008 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -43.366 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: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -813.143540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.143540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.743540 (E_RNA) where: Base-Base interactions energy: -457.345 where: short stacking energy: -207.112 Base-Backbone interact. energy: 1.246 local terms energy: -225.644953 where: bonds (distance) C4'-P energy: -54.355 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -55.348 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: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -818.647978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.647978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.447978 (E_RNA) where: Base-Base interactions energy: -485.570 where: short stacking energy: -182.387 Base-Backbone interact. energy: 0.716 local terms energy: -191.594770 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -55.896 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -46.621 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: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1056.305620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.305620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.305620 (E_RNA) where: Base-Base interactions energy: -625.651 where: short stacking energy: -261.306 Base-Backbone interact. energy: -0.883 local terms energy: -285.771702 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -59.468 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -78.111 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: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1033.984516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.984516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.984516 (E_RNA) where: Base-Base interactions energy: -616.550 where: short stacking energy: -263.159 Base-Backbone interact. energy: -1.188 local terms energy: -272.246073 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -79.633 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: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -979.607054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.607054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.407054 (E_RNA) where: Base-Base interactions energy: -573.881 where: short stacking energy: -236.800 Base-Backbone interact. energy: 0.818 local terms energy: -264.344249 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -65.496 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: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -952.069478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.069478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.069478 (E_RNA) where: Base-Base interactions energy: -556.788 where: short stacking energy: -230.060 Base-Backbone interact. energy: -0.124 local terms energy: -251.157126 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -67.158 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: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -974.797558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.797558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.597558 (E_RNA) where: Base-Base interactions energy: -564.252 where: short stacking energy: -233.432 Base-Backbone interact. energy: 1.965 local terms energy: -270.310823 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -60.078 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -68.156 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: 288 Temperature: 1.150000 Total energy: -956.268886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.268886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.668886 (E_RNA) where: Base-Base interactions energy: -563.394 where: short stacking energy: -233.067 Base-Backbone interact. energy: -0.826 local terms energy: -253.448777 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -70.724 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: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -809.649248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.649248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.249248 (E_RNA) where: Base-Base interactions energy: -457.984 where: short stacking energy: -190.108 Base-Backbone interact. energy: -0.782 local terms energy: -210.482615 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -35.008 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: 288 Temperature: 1.250000 Total energy: -814.992513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.992513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.192513 (E_RNA) where: Base-Base interactions energy: -467.732 where: short stacking energy: -201.756 Base-Backbone interact. energy: -0.623 local terms energy: -209.837102 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -60.922 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: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -825.018639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.018639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.818639 (E_RNA) where: Base-Base interactions energy: -456.937 where: short stacking energy: -187.115 Base-Backbone interact. energy: -0.728 local terms energy: -225.154433 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -47.433 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: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -800.163504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.163504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.163504 (E_RNA) where: Base-Base interactions energy: -443.543 where: short stacking energy: -178.595 Base-Backbone interact. energy: 0.066 local terms energy: -212.686916 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -49.066 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: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1067.517479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.517479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.317479 (E_RNA) where: Base-Base interactions energy: -633.698 where: short stacking energy: -269.232 Base-Backbone interact. energy: -0.383 local terms energy: -291.236698 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -47.433 tors. eta vs tors. theta energy: -80.174 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: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1018.258512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.258512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.058512 (E_RNA) where: Base-Base interactions energy: -595.285 where: short stacking energy: -270.179 Base-Backbone interact. energy: -1.604 local terms energy: -279.169648 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -58.807 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -79.032 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: 289 Temperature: 1.000000 Total energy: -985.833530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.833530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.633530 (E_RNA) where: Base-Base interactions energy: -578.338 where: short stacking energy: -243.533 Base-Backbone interact. energy: -0.347 local terms energy: -264.948807 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -56.535 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -68.341 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: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -993.333689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.333689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.333689 (E_RNA) where: Base-Base interactions energy: -575.890 where: short stacking energy: -246.360 Base-Backbone interact. energy: -0.795 local terms energy: -281.648981 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -63.665 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -74.060 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: 289 Temperature: 1.100000 Total energy: -934.442253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.442253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.842253 (E_RNA) where: Base-Base interactions energy: -551.268 where: short stacking energy: -227.671 Base-Backbone interact. energy: -1.299 local terms energy: -243.275488 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -62.666 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: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -928.984153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.984153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.784153 (E_RNA) where: Base-Base interactions energy: -524.076 where: short stacking energy: -227.463 Base-Backbone interact. energy: -0.066 local terms energy: -262.641947 where: bonds (distance) C4'-P energy: -54.249 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -62.184 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: 289 Temperature: 1.200000 Total energy: -817.604464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.604464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.204464 (E_RNA) where: Base-Base interactions energy: -450.998 where: short stacking energy: -188.493 Base-Backbone interact. energy: -1.013 local terms energy: -225.192895 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -59.598 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -44.617 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: 289 Temperature: 1.250000 Total energy: -822.232362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.232362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.232362 (E_RNA) where: Base-Base interactions energy: -451.810 where: short stacking energy: -202.810 Base-Backbone interact. energy: -0.628 local terms energy: -225.794768 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -57.396 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: 289 Temperature: 1.300000 Total energy: -812.740347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.740347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.740347 (E_RNA) where: Base-Base interactions energy: -439.851 where: short stacking energy: -183.805 Base-Backbone interact. energy: -1.255 local terms energy: -227.635168 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -49.545 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: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -800.899831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.899831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.699831 (E_RNA) where: Base-Base interactions energy: -438.931 where: short stacking energy: -179.484 Base-Backbone interact. energy: 0.978 local terms energy: -220.746480 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -37.845 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: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1051.891411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.891411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.691411 (E_RNA) where: Base-Base interactions energy: -627.497 where: short stacking energy: -261.341 Base-Backbone interact. energy: -0.477 local terms energy: -281.716778 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -59.440 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -78.919 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: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1033.128927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.128927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.128927 (E_RNA) where: Base-Base interactions energy: -602.564 where: short stacking energy: -262.585 Base-Backbone interact. energy: -0.326 local terms energy: -286.238606 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -56.189 flat angles C4'-P-C4' energy: -63.758 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -78.529 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: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1016.282842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.282842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.882842 (E_RNA) where: Base-Base interactions energy: -605.965 where: short stacking energy: -256.311 Base-Backbone interact. energy: -0.213 local terms energy: -269.704336 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -72.373 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: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -956.074694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.074694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.874694 (E_RNA) where: Base-Base interactions energy: -547.644 where: short stacking energy: -227.653 Base-Backbone interact. energy: -2.538 local terms energy: -263.692796 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -58.517 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -73.299 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: 290 Temperature: 1.100000 Total energy: -963.341185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.341185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.941185 (E_RNA) where: Base-Base interactions energy: -557.518 where: short stacking energy: -246.781 Base-Backbone interact. energy: -0.196 local terms energy: -265.227176 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -75.153 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: 290 Temperature: 1.150000 Total energy: -943.502636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.502636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.102636 (E_RNA) where: Base-Base interactions energy: -541.017 where: short stacking energy: -224.984 Base-Backbone interact. energy: -0.456 local terms energy: -261.630119 where: bonds (distance) C4'-P energy: -55.837 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -68.420 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: 290 Temperature: 1.200000 Total energy: -843.673954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.673954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.673954 (E_RNA) where: Base-Base interactions energy: -490.891 where: short stacking energy: -198.770 Base-Backbone interact. energy: 5.516 local terms energy: -214.299076 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -52.187 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -44.166 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: 290 Temperature: 1.250000 Total energy: -794.202545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.202545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.202545 (E_RNA) where: Base-Base interactions energy: -444.191 where: short stacking energy: -186.294 Base-Backbone interact. energy: -1.240 local terms energy: -204.770990 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -41.936 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: 290 Temperature: 1.300000 Total energy: -807.263758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.263758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.263758 (E_RNA) where: Base-Base interactions energy: -458.471 where: short stacking energy: -187.346 Base-Backbone interact. energy: -1.701 local terms energy: -203.092469 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -45.725 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: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -777.625376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.625376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.225376 (E_RNA) where: Base-Base interactions energy: -438.357 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.564 local terms energy: -198.304645 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -40.605 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: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1064.059863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.059863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.059863 (E_RNA) where: Base-Base interactions energy: -633.877 where: short stacking energy: -283.157 Base-Backbone interact. energy: -0.713 local terms energy: -285.470485 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -44.069 tors. eta vs tors. theta energy: -81.197 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: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1037.033013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.033013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.833013 (E_RNA) where: Base-Base interactions energy: -608.393 where: short stacking energy: -270.787 Base-Backbone interact. energy: -1.265 local terms energy: -285.174761 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -59.343 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -87.153 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: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -991.385468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.385468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.385468 (E_RNA) where: Base-Base interactions energy: -579.251 where: short stacking energy: -257.223 Base-Backbone interact. energy: -0.467 local terms energy: -267.667158 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -70.219 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: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -960.436428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.436428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.236428 (E_RNA) where: Base-Base interactions energy: -562.373 where: short stacking energy: -238.667 Base-Backbone interact. energy: 0.086 local terms energy: -255.949156 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -67.303 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: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -956.264033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.264033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.264033 (E_RNA) where: Base-Base interactions energy: -567.366 where: short stacking energy: -240.965 Base-Backbone interact. energy: -0.751 local terms energy: -244.147842 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -64.974 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: 291 Temperature: 1.150000 Total energy: -927.441318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.441318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.241318 (E_RNA) where: Base-Base interactions energy: -549.762 where: short stacking energy: -233.766 Base-Backbone interact. energy: -1.863 local terms energy: -233.616920 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -65.586 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: 291 Temperature: 1.200000 Total energy: -822.485632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.485632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.485632 (E_RNA) where: Base-Base interactions energy: -456.030 where: short stacking energy: -186.458 Base-Backbone interact. energy: 0.239 local terms energy: -222.694233 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -51.136 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: 291 Temperature: 1.250000 Total energy: -810.528313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.528313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.928313 (E_RNA) where: Base-Base interactions energy: -474.767 where: short stacking energy: -203.084 Base-Backbone interact. energy: 1.669 local terms energy: -198.830532 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -45.293 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: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -753.459175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.459175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.059175 (E_RNA) where: Base-Base interactions energy: -416.080 where: short stacking energy: -152.484 Base-Backbone interact. energy: -0.830 local terms energy: -205.149036 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -37.760 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: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -791.290402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.290402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.090402 (E_RNA) where: Base-Base interactions energy: -451.916 where: short stacking energy: -194.901 Base-Backbone interact. energy: -0.670 local terms energy: -196.503583 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -52.033 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: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1060.182567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.182567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.182567 (E_RNA) where: Base-Base interactions energy: -622.808 where: short stacking energy: -272.422 Base-Backbone interact. energy: -0.490 local terms energy: -292.884829 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -59.984 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -83.098 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: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1064.003669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.003669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.803669 (E_RNA) where: Base-Base interactions energy: -616.422 where: short stacking energy: -254.610 Base-Backbone interact. energy: -1.556 local terms energy: -303.825358 where: bonds (distance) C4'-P energy: -61.758 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -79.562 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: 292 Temperature: 1.000000 Total energy: -996.521254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.521254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.521254 (E_RNA) where: Base-Base interactions energy: -578.890 where: short stacking energy: -239.669 Base-Backbone interact. energy: 0.116 local terms energy: -273.747641 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -59.418 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -77.159 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: 292 Temperature: 1.050000 Total energy: -955.346754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.346754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.146754 (E_RNA) where: Base-Base interactions energy: -562.713 where: short stacking energy: -233.702 Base-Backbone interact. energy: 0.752 local terms energy: -251.186542 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -64.731 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: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -922.048990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.048990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.848990 (E_RNA) where: Base-Base interactions energy: -549.848 where: short stacking energy: -217.164 Base-Backbone interact. energy: -1.761 local terms energy: -237.239590 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -52.479 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: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -929.255512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.255512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.855512 (E_RNA) where: Base-Base interactions energy: -558.525 where: short stacking energy: -232.031 Base-Backbone interact. energy: 0.183 local terms energy: -230.514162 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -66.534 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: 292 Temperature: 1.200000 Total energy: -855.189260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.189260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.589260 (E_RNA) where: Base-Base interactions energy: -494.672 where: short stacking energy: -201.776 Base-Backbone interact. energy: 0.709 local terms energy: -222.626496 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -841.761163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.761163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.361163 (E_RNA) where: Base-Base interactions energy: -491.869 where: short stacking energy: -209.419 Base-Backbone interact. energy: 0.635 local terms energy: -210.127186 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -53.020 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: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -836.687274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.687274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.487274 (E_RNA) where: Base-Base interactions energy: -484.035 where: short stacking energy: -206.143 Base-Backbone interact. energy: -1.750 local terms energy: -208.701659 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -52.483 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: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -739.223072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.223072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.023072 (E_RNA) where: Base-Base interactions energy: -417.749 where: short stacking energy: -164.796 Base-Backbone interact. energy: 3.101 local terms energy: -191.375024 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -37.941 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: 293 Temperature: 0.900000 Total energy: -1070.881246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.881246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.881246 (E_RNA) where: Base-Base interactions energy: -633.242 where: short stacking energy: -264.819 Base-Backbone interact. energy: -0.344 local terms energy: -293.295241 where: bonds (distance) C4'-P energy: -54.690 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -81.262 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: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1025.206413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.206413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.406413 (E_RNA) where: Base-Base interactions energy: -603.524 where: short stacking energy: -250.804 Base-Backbone interact. energy: -3.245 local terms energy: -281.636567 where: bonds (distance) C4'-P energy: -56.298 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -59.232 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -74.280 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: 293 Temperature: 1.000000 Total energy: -991.264628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.264628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.064628 (E_RNA) where: Base-Base interactions energy: -582.408 where: short stacking energy: -231.356 Base-Backbone interact. energy: 0.480 local terms energy: -267.135928 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -64.468 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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -948.869720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.869720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.669720 (E_RNA) where: Base-Base interactions energy: -539.625 where: short stacking energy: -228.249 Base-Backbone interact. energy: 1.590 local terms energy: -268.634729 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -70.430 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: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -962.135601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.135601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.735601 (E_RNA) where: Base-Base interactions energy: -553.931 where: short stacking energy: -237.419 Base-Backbone interact. energy: -0.264 local terms energy: -267.540447 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -77.956 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: 293 Temperature: 1.150000 Total energy: -898.597373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.597373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.197373 (E_RNA) where: Base-Base interactions energy: -525.705 where: short stacking energy: -217.814 Base-Backbone interact. energy: 0.719 local terms energy: -233.211464 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -61.326 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: 293 Temperature: 1.200000 Total energy: -851.428208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.428208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.228208 (E_RNA) where: Base-Base interactions energy: -481.778 where: short stacking energy: -206.845 Base-Backbone interact. energy: -0.452 local terms energy: -226.998358 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -54.356 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: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -838.869791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.869791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.869791 (E_RNA) where: Base-Base interactions energy: -475.636 where: short stacking energy: -187.815 Base-Backbone interact. energy: -1.130 local terms energy: -218.103564 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -57.421 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: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -816.989742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.989742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.989742 (E_RNA) where: Base-Base interactions energy: -453.185 where: short stacking energy: -193.623 Base-Backbone interact. energy: 0.628 local terms energy: -229.432249 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -52.706 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: 293 Temperature: 1.350000 Total energy: -726.967501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.967501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.167501 (E_RNA) where: Base-Base interactions energy: -411.565 where: short stacking energy: -149.764 Base-Backbone interact. energy: -0.556 local terms energy: -178.046582 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -26.420 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: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1058.770347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.770347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.370347 (E_RNA) where: Base-Base interactions energy: -630.131 where: short stacking energy: -263.389 Base-Backbone interact. energy: -0.414 local terms energy: -287.825428 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -57.383 flat angles C4'-P-C4' energy: -60.411 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -83.852 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: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1047.610748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.610748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.610748 (E_RNA) where: Base-Base interactions energy: -621.203 where: short stacking energy: -257.685 Base-Backbone interact. energy: 0.370 local terms energy: -282.777779 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -55.708 flat angles C4'-P-C4' energy: -64.582 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -75.100 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: 294 Temperature: 1.000000 Total energy: -983.069335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.069335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.069335 (E_RNA) where: Base-Base interactions energy: -565.735 where: short stacking energy: -233.334 Base-Backbone interact. energy: -1.206 local terms energy: -272.127664 where: bonds (distance) C4'-P energy: -55.375 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -71.311 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: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -953.652200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.652200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.452200 (E_RNA) where: Base-Base interactions energy: -546.401 where: short stacking energy: -233.646 Base-Backbone interact. energy: -0.607 local terms energy: -264.444808 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -62.747 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -65.502 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: 294 Temperature: 1.100000 Total energy: -935.052509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.052509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.052509 (E_RNA) where: Base-Base interactions energy: -545.432 where: short stacking energy: -236.350 Base-Backbone interact. energy: -0.318 local terms energy: -245.302335 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -70.396 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: 294 Temperature: 1.150000 Total energy: -926.179247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.179247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.179247 (E_RNA) where: Base-Base interactions energy: -526.353 where: short stacking energy: -223.388 Base-Backbone interact. energy: -1.666 local terms energy: -254.160843 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -72.562 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: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -853.912288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.912288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.912288 (E_RNA) where: Base-Base interactions energy: -483.470 where: short stacking energy: -195.286 Base-Backbone interact. energy: 1.143 local terms energy: -227.584529 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -42.211 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: 294 Temperature: 1.250000 Total energy: -854.444947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.444947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.844947 (E_RNA) where: Base-Base interactions energy: -478.051 where: short stacking energy: -195.888 Base-Backbone interact. energy: 1.187 local terms energy: -238.980806 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -56.695 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: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -780.679857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.679857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.279857 (E_RNA) where: Base-Base interactions energy: -425.988 where: short stacking energy: -174.501 Base-Backbone interact. energy: 0.858 local terms energy: -215.150115 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -42.217 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: 294 Temperature: 1.350000 Total energy: -759.166484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.166484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.766484 (E_RNA) where: Base-Base interactions energy: -415.594 where: short stacking energy: -172.171 Base-Backbone interact. energy: -1.284 local terms energy: -201.888612 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -46.029 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: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1067.108259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.108259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.908259 (E_RNA) where: Base-Base interactions energy: -629.290 where: short stacking energy: -275.707 Base-Backbone interact. energy: -0.474 local terms energy: -295.144329 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -43.297 tors. eta vs tors. theta energy: -80.784 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: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1032.774150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.774150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.774150 (E_RNA) where: Base-Base interactions energy: -606.188 where: short stacking energy: -257.308 Base-Backbone interact. energy: -0.540 local terms energy: -282.045813 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -78.572 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: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -989.732904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.732904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.732904 (E_RNA) where: Base-Base interactions energy: -583.221 where: short stacking energy: -262.501 Base-Backbone interact. energy: -1.619 local terms energy: -260.893032 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -73.489 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: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -982.633587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.633587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.633587 (E_RNA) where: Base-Base interactions energy: -563.246 where: short stacking energy: -234.758 Base-Backbone interact. energy: -0.383 local terms energy: -275.004725 where: bonds (distance) C4'-P energy: -52.885 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -66.551 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: 295 Temperature: 1.100000 Total energy: -950.215686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.215686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.015686 (E_RNA) where: Base-Base interactions energy: -557.949 where: short stacking energy: -228.519 Base-Backbone interact. energy: -0.212 local terms energy: -249.855009 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -72.431 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: 295 Temperature: 1.150000 Total energy: -937.160016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.160016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.960016 (E_RNA) where: Base-Base interactions energy: -539.254 where: short stacking energy: -222.054 Base-Backbone interact. energy: -0.420 local terms energy: -255.285740 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -74.194 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: 295 Temperature: 1.200000 Total energy: -863.239833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.239833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.839833 (E_RNA) where: Base-Base interactions energy: -480.614 where: short stacking energy: -207.862 Base-Backbone interact. energy: -1.547 local terms energy: -240.679422 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -59.299 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: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -840.250911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.250911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.450911 (E_RNA) where: Base-Base interactions energy: -470.608 where: short stacking energy: -204.760 Base-Backbone interact. energy: -1.793 local terms energy: -231.049434 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -59.526 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: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -791.746745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.746745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.946745 (E_RNA) where: Base-Base interactions energy: -436.412 where: short stacking energy: -184.291 Base-Backbone interact. energy: -0.409 local terms energy: -218.125603 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -45.978 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: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -764.552751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.552751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.152751 (E_RNA) where: Base-Base interactions energy: -428.819 where: short stacking energy: -153.994 Base-Backbone interact. energy: -1.183 local terms energy: -194.151038 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -33.094 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: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1050.218454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.218454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.218454 (E_RNA) where: Base-Base interactions energy: -614.666 where: short stacking energy: -270.796 Base-Backbone interact. energy: -1.269 local terms energy: -290.284304 where: bonds (distance) C4'-P energy: -52.241 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -63.426 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -79.203 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: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1023.026966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.026966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.026966 (E_RNA) where: Base-Base interactions energy: -597.201 where: short stacking energy: -270.725 Base-Backbone interact. energy: -0.890 local terms energy: -280.935818 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -80.740 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: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -995.479681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.479681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.479681 (E_RNA) where: Base-Base interactions energy: -570.318 where: short stacking energy: -253.308 Base-Backbone interact. energy: 0.515 local terms energy: -281.676938 where: bonds (distance) C4'-P energy: -59.140 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -61.105 flat angles P-C4'-P energy: -43.327 tors. eta vs tors. theta energy: -69.937 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -979.888834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.888834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.488834 (E_RNA) where: Base-Base interactions energy: -574.501 where: short stacking energy: -246.342 Base-Backbone interact. energy: 0.348 local terms energy: -265.336552 where: bonds (distance) C4'-P energy: -56.647 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -69.724 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: 296 Temperature: 1.100000 Total energy: -899.837321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.837321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.637321 (E_RNA) where: Base-Base interactions energy: -495.961 where: short stacking energy: -201.397 Base-Backbone interact. energy: -1.913 local terms energy: -259.763586 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -52.589 flat angles C4'-P-C4' energy: -58.430 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -55.993 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: 296 Temperature: 1.150000 Total energy: -947.063850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.063850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.863850 (E_RNA) where: Base-Base interactions energy: -553.081 where: short stacking energy: -239.846 Base-Backbone interact. energy: -1.644 local terms energy: -250.139105 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -68.109 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: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -852.067509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.067509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.867509 (E_RNA) where: Base-Base interactions energy: -468.288 where: short stacking energy: -188.998 Base-Backbone interact. energy: -1.301 local terms energy: -240.278665 where: bonds (distance) C4'-P energy: -52.996 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -55.336 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: 296 Temperature: 1.250000 Total energy: -846.485580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.485580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.285580 (E_RNA) where: Base-Base interactions energy: -468.579 where: short stacking energy: -193.766 Base-Backbone interact. energy: -0.702 local terms energy: -235.004207 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -61.350 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: 296 Temperature: 1.300000 Total energy: -785.811221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.811221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.411221 (E_RNA) where: Base-Base interactions energy: -438.982 where: short stacking energy: -158.303 Base-Backbone interact. energy: 1.314 local terms energy: -207.743106 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -38.191 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: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -792.939267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.939267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.939267 (E_RNA) where: Base-Base interactions energy: -431.537 where: short stacking energy: -165.094 Base-Backbone interact. energy: 0.036 local terms energy: -217.439196 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -39.391 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: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1048.703540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.703540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.503540 (E_RNA) where: Base-Base interactions energy: -615.804 where: short stacking energy: -279.179 Base-Backbone interact. energy: -1.027 local terms energy: -289.672658 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -66.091 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -78.760 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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1050.115839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.115839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.915839 (E_RNA) where: Base-Base interactions energy: -623.225 where: short stacking energy: -265.909 Base-Backbone interact. energy: -0.878 local terms energy: -283.813557 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -58.335 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -83.324 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: 297 Temperature: 1.000000 Total energy: -1002.806857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.806857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.606857 (E_RNA) where: Base-Base interactions energy: -594.295 where: short stacking energy: -246.668 Base-Backbone interact. energy: 4.215 local terms energy: -270.526418 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -68.197 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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -959.617799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.617799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.217799 (E_RNA) where: Base-Base interactions energy: -562.630 where: short stacking energy: -224.107 Base-Backbone interact. energy: -0.349 local terms energy: -256.239481 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -67.272 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: 297 Temperature: 1.100000 Total energy: -912.850648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.850648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.650648 (E_RNA) where: Base-Base interactions energy: -533.199 where: short stacking energy: -222.147 Base-Backbone interact. energy: 1.663 local terms energy: -239.114862 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -58.194 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -54.978 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: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -926.095730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.095730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.095730 (E_RNA) where: Base-Base interactions energy: -521.946 where: short stacking energy: -230.735 Base-Backbone interact. energy: -1.025 local terms energy: -259.124100 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -72.955 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: 297 Temperature: 1.200000 Total energy: -930.348205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.348205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.748205 (E_RNA) where: Base-Base interactions energy: -550.620 where: short stacking energy: -232.803 Base-Backbone interact. energy: -0.033 local terms energy: -241.095307 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -62.430 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: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -803.632696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.632696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.432696 (E_RNA) where: Base-Base interactions energy: -459.461 where: short stacking energy: -192.629 Base-Backbone interact. energy: -0.261 local terms energy: -201.710437 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -47.938 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: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -809.326444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.326444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.726444 (E_RNA) where: Base-Base interactions energy: -452.562 where: short stacking energy: -180.230 Base-Backbone interact. energy: -0.685 local terms energy: -217.479710 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -54.994 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: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -824.338076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.338076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.338076 (E_RNA) where: Base-Base interactions energy: -468.338 where: short stacking energy: -182.978 Base-Backbone interact. energy: -1.145 local terms energy: -210.855235 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -54.256 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: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1048.668322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.668322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.068322 (E_RNA) where: Base-Base interactions energy: -638.460 where: short stacking energy: -259.618 Base-Backbone interact. energy: -0.383 local terms energy: -271.225316 where: bonds (distance) C4'-P energy: -52.724 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -77.557 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: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1054.051614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.051614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.851614 (E_RNA) where: Base-Base interactions energy: -621.705 where: short stacking energy: -276.589 Base-Backbone interact. energy: -1.667 local terms energy: -288.479801 where: bonds (distance) C4'-P energy: -60.737 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -74.753 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: 298 Temperature: 1.000000 Total energy: -976.643380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.643380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.243380 (E_RNA) where: Base-Base interactions energy: -569.788 where: short stacking energy: -242.110 Base-Backbone interact. energy: 0.942 local terms energy: -267.396831 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -66.774 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: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -989.562678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.562678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.162678 (E_RNA) where: Base-Base interactions energy: -591.921 where: short stacking energy: -238.299 Base-Backbone interact. energy: -1.905 local terms energy: -255.336157 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -67.586 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: 298 Temperature: 1.100000 Total energy: -942.923053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.923053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.923053 (E_RNA) where: Base-Base interactions energy: -530.630 where: short stacking energy: -229.652 Base-Backbone interact. energy: -0.541 local terms energy: -267.752359 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -69.956 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: 298 Temperature: 1.150000 Total energy: -938.260031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.260031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.060031 (E_RNA) where: Base-Base interactions energy: -539.819 where: short stacking energy: -227.578 Base-Backbone interact. energy: -1.316 local terms energy: -254.925315 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -70.388 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: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -919.455176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.455176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.255176 (E_RNA) where: Base-Base interactions energy: -538.785 where: short stacking energy: -221.282 Base-Backbone interact. energy: -1.531 local terms energy: -236.940030 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -65.615 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: 298 Temperature: 1.250000 Total energy: -838.520904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.520904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.520904 (E_RNA) where: Base-Base interactions energy: -468.855 where: short stacking energy: -185.507 Base-Backbone interact. energy: -1.054 local terms energy: -224.611167 where: bonds (distance) C4'-P energy: -58.009 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -43.608 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: 298 Temperature: 1.300000 Total energy: -849.427091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.427091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.227091 (E_RNA) where: Base-Base interactions energy: -472.660 where: short stacking energy: -194.122 Base-Backbone interact. energy: 6.672 local terms energy: -241.239208 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -64.375 flat angles P-C4'-P energy: -43.969 tors. eta vs tors. theta energy: -50.558 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: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -798.995586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.995586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.795586 (E_RNA) where: Base-Base interactions energy: -450.532 where: short stacking energy: -190.365 Base-Backbone interact. energy: -0.186 local terms energy: -215.078181 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -55.136 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: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1056.194814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.194814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.994814 (E_RNA) where: Base-Base interactions energy: -633.339 where: short stacking energy: -273.497 Base-Backbone interact. energy: -0.671 local terms energy: -279.985041 where: bonds (distance) C4'-P energy: -53.645 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -72.594 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: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1035.758133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.758133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.558133 (E_RNA) where: Base-Base interactions energy: -609.102 where: short stacking energy: -262.430 Base-Backbone interact. energy: 2.210 local terms energy: -286.666744 where: bonds (distance) C4'-P energy: -55.632 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -78.610 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: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -975.133445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.133445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.133445 (E_RNA) where: Base-Base interactions energy: -562.079 where: short stacking energy: -243.369 Base-Backbone interact. energy: -1.233 local terms energy: -267.820918 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -67.680 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: 299 Temperature: 1.050000 Total energy: -995.868430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.868430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.668430 (E_RNA) where: Base-Base interactions energy: -575.674 where: short stacking energy: -253.811 Base-Backbone interact. energy: -0.699 local terms energy: -277.295478 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -43.870 tors. eta vs tors. theta energy: -76.228 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: 299 Temperature: 1.100000 Total energy: -939.771167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.771167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.371167 (E_RNA) where: Base-Base interactions energy: -550.794 where: short stacking energy: -234.516 Base-Backbone interact. energy: 1.805 local terms energy: -250.382662 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -65.468 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: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -895.094054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.094054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.094054 (E_RNA) where: Base-Base interactions energy: -524.008 where: short stacking energy: -228.361 Base-Backbone interact. energy: -2.499 local terms energy: -224.587050 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -55.557 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: 299 Temperature: 1.200000 Total energy: -906.348421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.348421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.348421 (E_RNA) where: Base-Base interactions energy: -530.878 where: short stacking energy: -228.698 Base-Backbone interact. energy: 0.166 local terms energy: -231.636440 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -54.160 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: 299 Temperature: 1.250000 Total energy: -842.244113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.244113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.044113 (E_RNA) where: Base-Base interactions energy: -472.128 where: short stacking energy: -188.602 Base-Backbone interact. energy: -0.508 local terms energy: -227.408237 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -56.367 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: 299 Temperature: 1.300000 Total energy: -786.045049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.045049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.845049 (E_RNA) where: Base-Base interactions energy: -418.536 where: short stacking energy: -177.277 Base-Backbone interact. energy: -0.927 local terms energy: -224.381438 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -57.732 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -44.680 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: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -757.813097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.813097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.413097 (E_RNA) where: Base-Base interactions energy: -421.804 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.784 local terms energy: -194.825316 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -44.393 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: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1059.049591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.049591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.849591 (E_RNA) where: Base-Base interactions energy: -629.197 where: short stacking energy: -270.641 Base-Backbone interact. energy: 0.440 local terms energy: -288.092810 where: bonds (distance) C4'-P energy: -60.016 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -62.306 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -78.145 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: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1035.137928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.137928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.737928 (E_RNA) where: Base-Base interactions energy: -609.960 where: short stacking energy: -265.745 Base-Backbone interact. energy: -0.506 local terms energy: -284.272036 where: bonds (distance) C4'-P energy: -59.368 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -84.533 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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1017.067821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.067821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.867821 (E_RNA) where: Base-Base interactions energy: -597.603 where: short stacking energy: -251.788 Base-Backbone interact. energy: -0.729 local terms energy: -276.536212 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -78.265 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: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -962.981852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.981852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.781852 (E_RNA) where: Base-Base interactions energy: -552.300 where: short stacking energy: -232.176 Base-Backbone interact. energy: -0.282 local terms energy: -268.199414 where: bonds (distance) C4'-P energy: -58.475 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -71.166 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: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -919.640062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.640062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.040062 (E_RNA) where: Base-Base interactions energy: -522.244 where: short stacking energy: -227.626 Base-Backbone interact. energy: 1.962 local terms energy: -260.757298 where: bonds (distance) C4'-P energy: -61.171 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -60.987 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: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -906.012663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.012663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.812663 (E_RNA) where: Base-Base interactions energy: -539.836 where: short stacking energy: -236.771 Base-Backbone interact. energy: 3.453 local terms energy: -227.429806 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -62.053 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: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -887.469789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.469789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.469789 (E_RNA) where: Base-Base interactions energy: -502.422 where: short stacking energy: -212.987 Base-Backbone interact. energy: -0.369 local terms energy: -240.678778 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -56.193 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: 300 Temperature: 1.250000 Total energy: -839.140026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.140026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.740026 (E_RNA) where: Base-Base interactions energy: -492.089 where: short stacking energy: -187.826 Base-Backbone interact. energy: 0.138 local terms energy: -206.789252 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -45.930 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: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -808.384554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.384554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.784554 (E_RNA) where: Base-Base interactions energy: -461.556 where: short stacking energy: -188.973 Base-Backbone interact. energy: 0.614 local terms energy: -208.843052 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -51.221 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: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -759.319731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.319731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.319731 (E_RNA) where: Base-Base interactions energy: -420.362 where: short stacking energy: -162.737 Base-Backbone interact. energy: 1.735 local terms energy: -205.692361 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -31.467 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: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1049.668904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.668904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.668904 (E_RNA) where: Base-Base interactions energy: -631.715 where: short stacking energy: -265.116 Base-Backbone interact. energy: -1.149 local terms energy: -272.805276 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -70.274 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: 301 Temperature: 0.950000 Total energy: -1045.740690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.740690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.740690 (E_RNA) where: Base-Base interactions energy: -622.736 where: short stacking energy: -262.478 Base-Backbone interact. energy: -0.315 local terms energy: -278.688794 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -59.141 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -79.765 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: 301 Temperature: 1.000000 Total energy: -1038.772033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.772033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.772033 (E_RNA) where: Base-Base interactions energy: -611.370 where: short stacking energy: -259.725 Base-Backbone interact. energy: -0.310 local terms energy: -283.091958 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -75.808 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: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -971.367616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.367616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.367616 (E_RNA) where: Base-Base interactions energy: -567.118 where: short stacking energy: -245.179 Base-Backbone interact. energy: -1.246 local terms energy: -259.003909 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -55.862 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -70.327 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: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -929.873727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.873727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.473727 (E_RNA) where: Base-Base interactions energy: -540.150 where: short stacking energy: -219.070 Base-Backbone interact. energy: 0.215 local terms energy: -249.539080 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -62.808 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: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -922.310146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.310146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.310146 (E_RNA) where: Base-Base interactions energy: -532.223 where: short stacking energy: -214.326 Base-Backbone interact. energy: -0.344 local terms energy: -245.743039 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -61.525 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: 301 Temperature: 1.200000 Total energy: -900.349434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.349434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.549434 (E_RNA) where: Base-Base interactions energy: -536.047 where: short stacking energy: -226.701 Base-Backbone interact. energy: -0.847 local terms energy: -226.655909 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -62.579 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -842.883322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.883322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.683322 (E_RNA) where: Base-Base interactions energy: -461.920 where: short stacking energy: -204.669 Base-Backbone interact. energy: 0.488 local terms energy: -239.251005 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -67.154 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: 301 Temperature: 1.300000 Total energy: -797.202215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.202215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.602215 (E_RNA) where: Base-Base interactions energy: -453.400 where: short stacking energy: -183.558 Base-Backbone interact. energy: 2.749 local terms energy: -207.951670 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -44.964 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: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -770.686682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.686682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.886682 (E_RNA) where: Base-Base interactions energy: -430.791 where: short stacking energy: -180.025 Base-Backbone interact. energy: -0.531 local terms energy: -202.565080 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -35.404 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: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1052.767917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.767917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.767917 (E_RNA) where: Base-Base interactions energy: -630.770 where: short stacking energy: -273.958 Base-Backbone interact. energy: -0.271 local terms energy: -277.727096 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -58.879 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -74.973 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: 302 Temperature: 0.950000 Total energy: -1045.354537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.354537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.354537 (E_RNA) where: Base-Base interactions energy: -598.771 where: short stacking energy: -252.343 Base-Backbone interact. energy: -0.779 local terms energy: -301.803595 where: bonds (distance) C4'-P energy: -59.208 bonds (distance) P-C4' energy: -59.967 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -82.944 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: 302 Temperature: 1.000000 Total energy: -1019.886784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.886784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.886784 (E_RNA) where: Base-Base interactions energy: -605.272 where: short stacking energy: -256.371 Base-Backbone interact. energy: -1.362 local terms energy: -269.252935 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -64.851 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -79.564 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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -963.813327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.813327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.813327 (E_RNA) where: Base-Base interactions energy: -565.600 where: short stacking energy: -237.085 Base-Backbone interact. energy: -1.880 local terms energy: -261.333453 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -60.995 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -67.528 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: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -933.684466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.684466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.684466 (E_RNA) where: Base-Base interactions energy: -529.496 where: short stacking energy: -230.773 Base-Backbone interact. energy: -0.148 local terms energy: -260.040482 where: bonds (distance) C4'-P energy: -54.842 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -69.989 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: 302 Temperature: 1.150000 Total energy: -926.722969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.722969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.722969 (E_RNA) where: Base-Base interactions energy: -530.578 where: short stacking energy: -217.452 Base-Backbone interact. energy: 3.059 local terms energy: -255.204295 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -64.061 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: 302 Temperature: 1.200000 Total energy: -900.646355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.646355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.646355 (E_RNA) where: Base-Base interactions energy: -515.621 where: short stacking energy: -210.665 Base-Backbone interact. energy: -0.784 local terms energy: -240.241136 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -63.224 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: 302 Temperature: 1.250000 Total energy: -862.385382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.385382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.985382 (E_RNA) where: Base-Base interactions energy: -483.496 where: short stacking energy: -197.374 Base-Backbone interact. energy: -0.804 local terms energy: -237.685304 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -65.913 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: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -816.796541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.796541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.196541 (E_RNA) where: Base-Base interactions energy: -456.894 where: short stacking energy: -173.223 Base-Backbone interact. energy: -1.664 local terms energy: -219.638604 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -40.653 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: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -814.527774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.527774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.327774 (E_RNA) where: Base-Base interactions energy: -466.884 where: short stacking energy: -208.470 Base-Backbone interact. energy: 0.185 local terms energy: -205.628581 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -51.515 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: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1063.420492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.420492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.020492 (E_RNA) where: Base-Base interactions energy: -630.826 where: short stacking energy: -276.930 Base-Backbone interact. energy: -0.703 local terms energy: -291.491586 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -78.547 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: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1033.933094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.933094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.733094 (E_RNA) where: Base-Base interactions energy: -616.719 where: short stacking energy: -280.910 Base-Backbone interact. energy: -0.157 local terms energy: -274.856722 where: bonds (distance) C4'-P energy: -55.710 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -82.323 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: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1034.008251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.008251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.008251 (E_RNA) where: Base-Base interactions energy: -596.516 where: short stacking energy: -277.332 Base-Backbone interact. energy: -0.765 local terms energy: -292.727622 where: bonds (distance) C4'-P energy: -58.203 bonds (distance) P-C4' energy: -60.277 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -82.113 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: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -979.389680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.389680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.389680 (E_RNA) where: Base-Base interactions energy: -562.841 where: short stacking energy: -253.191 Base-Backbone interact. energy: -0.160 local terms energy: -272.389228 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -78.661 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: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -959.659859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.659859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.059859 (E_RNA) where: Base-Base interactions energy: -575.261 where: short stacking energy: -240.844 Base-Backbone interact. energy: 0.875 local terms energy: -246.674035 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -65.080 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: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -945.375588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.375588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.375588 (E_RNA) where: Base-Base interactions energy: -547.337 where: short stacking energy: -216.979 Base-Backbone interact. energy: -1.795 local terms energy: -252.243507 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -57.861 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: 303 Temperature: 1.200000 Total energy: -903.302063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.302063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.302063 (E_RNA) where: Base-Base interactions energy: -511.520 where: short stacking energy: -214.639 Base-Backbone interact. energy: -1.263 local terms energy: -246.518971 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -65.211 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: 303 Temperature: 1.250000 Total energy: -872.969640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.969640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.369640 (E_RNA) where: Base-Base interactions energy: -505.383 where: short stacking energy: -199.443 Base-Backbone interact. energy: -0.372 local terms energy: -228.614565 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -40.458 tors. eta vs tors. theta energy: -59.498 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: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -851.271499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.271499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.871499 (E_RNA) where: Base-Base interactions energy: -493.193 where: short stacking energy: -211.316 Base-Backbone interact. energy: -0.068 local terms energy: -217.610976 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -58.323 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: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -778.746996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.746996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.146996 (E_RNA) where: Base-Base interactions energy: -435.906 where: short stacking energy: -166.313 Base-Backbone interact. energy: -1.522 local terms energy: -202.719526 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -44.053 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: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1080.331840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.331840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.331840 (E_RNA) where: Base-Base interactions energy: -631.539 where: short stacking energy: -270.279 Base-Backbone interact. energy: -1.511 local terms energy: -303.282294 where: bonds (distance) C4'-P energy: -56.922 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -85.843 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: 304 Temperature: 0.950000 Total energy: -1049.490991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.490991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.490991 (E_RNA) where: Base-Base interactions energy: -607.042 where: short stacking energy: -261.408 Base-Backbone interact. energy: -1.686 local terms energy: -296.763010 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -49.902 tors. eta vs tors. theta energy: -81.987 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: 304 Temperature: 1.000000 Total energy: -1016.749561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.749561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.749561 (E_RNA) where: Base-Base interactions energy: -598.092 where: short stacking energy: -262.673 Base-Backbone interact. energy: -0.629 local terms energy: -283.027807 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -64.559 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -80.489 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: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -966.761025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.761025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.561025 (E_RNA) where: Base-Base interactions energy: -548.931 where: short stacking energy: -248.356 Base-Backbone interact. energy: -1.270 local terms energy: -274.360094 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -76.362 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: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -941.297588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.297588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.097588 (E_RNA) where: Base-Base interactions energy: -536.307 where: short stacking energy: -237.249 Base-Backbone interact. energy: 1.265 local terms energy: -264.055861 where: bonds (distance) C4'-P energy: -58.422 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -72.813 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: 304 Temperature: 1.150000 Total energy: -938.987951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.987951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.187951 (E_RNA) where: Base-Base interactions energy: -555.551 where: short stacking energy: -224.253 Base-Backbone interact. energy: -1.245 local terms energy: -245.392335 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -59.780 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: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -900.075852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.075852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.475852 (E_RNA) where: Base-Base interactions energy: -510.023 where: short stacking energy: -219.723 Base-Backbone interact. energy: -1.579 local terms energy: -249.873447 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -71.455 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: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -909.161432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.161432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.761432 (E_RNA) where: Base-Base interactions energy: -507.006 where: short stacking energy: -201.921 Base-Backbone interact. energy: 0.278 local terms energy: -262.033762 where: bonds (distance) C4'-P energy: -55.545 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -65.383 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -835.857405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.857405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.657405 (E_RNA) where: Base-Base interactions energy: -465.436 where: short stacking energy: -194.021 Base-Backbone interact. energy: -2.146 local terms energy: -226.075146 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -55.798 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: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -787.240603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.240603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.240603 (E_RNA) where: Base-Base interactions energy: -464.436 where: short stacking energy: -178.389 Base-Backbone interact. energy: 1.013 local terms energy: -188.818236 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -40.870 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: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1069.536977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.536977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.336977 (E_RNA) where: Base-Base interactions energy: -637.589 where: short stacking energy: -263.932 Base-Backbone interact. energy: 0.247 local terms energy: -289.995457 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -64.641 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -81.208 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: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1045.438291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.438291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.438291 (E_RNA) where: Base-Base interactions energy: -601.217 where: short stacking energy: -275.464 Base-Backbone interact. energy: -0.082 local terms energy: -300.139650 where: bonds (distance) C4'-P energy: -61.603 bonds (distance) P-C4' energy: -56.822 flat angles C4'-P-C4' energy: -63.011 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -81.741 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: 305 Temperature: 1.000000 Total energy: -1031.009772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.009772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.009772 (E_RNA) where: Base-Base interactions energy: -607.372 where: short stacking energy: -253.026 Base-Backbone interact. energy: 1.528 local terms energy: -281.165907 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -64.377 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -76.807 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: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -977.827161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.827161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.827161 (E_RNA) where: Base-Base interactions energy: -582.763 where: short stacking energy: -241.607 Base-Backbone interact. energy: -1.473 local terms energy: -249.591388 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -70.533 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: 305 Temperature: 1.100000 Total energy: -922.976480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.976480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.776480 (E_RNA) where: Base-Base interactions energy: -531.663 where: short stacking energy: -221.095 Base-Backbone interact. energy: -0.040 local terms energy: -249.073309 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -58.456 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -59.656 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: 305 Temperature: 1.150000 Total energy: -891.077635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.077635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.477635 (E_RNA) where: Base-Base interactions energy: -502.605 where: short stacking energy: -199.644 Base-Backbone interact. energy: 0.419 local terms energy: -250.291323 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -59.381 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -934.697918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.697918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.097918 (E_RNA) where: Base-Base interactions energy: -556.542 where: short stacking energy: -225.681 Base-Backbone interact. energy: 1.422 local terms energy: -240.978160 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -68.966 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: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -840.145339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.145339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.145339 (E_RNA) where: Base-Base interactions energy: -462.611 where: short stacking energy: -190.216 Base-Backbone interact. energy: -1.197 local terms energy: -232.338184 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -56.663 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -45.309 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: 305 Temperature: 1.300000 Total energy: -837.153573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.153573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.553573 (E_RNA) where: Base-Base interactions energy: -482.912 where: short stacking energy: -186.230 Base-Backbone interact. energy: -0.910 local terms energy: -214.731086 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -55.997 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: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -756.928323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.928323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.528323 (E_RNA) where: Base-Base interactions energy: -435.722 where: short stacking energy: -159.834 Base-Backbone interact. energy: 0.052 local terms energy: -180.857611 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -40.093 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: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1068.299963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.299963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.099963 (E_RNA) where: Base-Base interactions energy: -620.839 where: short stacking energy: -269.838 Base-Backbone interact. energy: -1.783 local terms energy: -303.477548 where: bonds (distance) C4'-P energy: -55.224 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -66.059 flat angles P-C4'-P energy: -47.604 tors. eta vs tors. theta energy: -84.586 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: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1047.732354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.732354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.532354 (E_RNA) where: Base-Base interactions energy: -623.329 where: short stacking energy: -273.532 Base-Backbone interact. energy: -0.186 local terms energy: -282.017315 where: bonds (distance) C4'-P energy: -51.718 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -62.907 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -74.889 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: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1001.494708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.494708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.494708 (E_RNA) where: Base-Base interactions energy: -570.683 where: short stacking energy: -233.273 Base-Backbone interact. energy: -0.973 local terms energy: -285.838962 where: bonds (distance) C4'-P energy: -53.463 bonds (distance) P-C4' energy: -59.215 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -79.298 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: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -950.753665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.753665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.353665 (E_RNA) where: Base-Base interactions energy: -542.610 where: short stacking energy: -230.691 Base-Backbone interact. energy: -0.791 local terms energy: -266.953114 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -65.077 flat angles P-C4'-P energy: -44.567 tors. eta vs tors. theta energy: -63.603 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: 306 Temperature: 1.100000 Total energy: -954.060002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.060002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.460002 (E_RNA) where: Base-Base interactions energy: -563.348 where: short stacking energy: -233.405 Base-Backbone interact. energy: -1.647 local terms energy: -250.464649 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -58.795 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -54.811 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: 306 Temperature: 1.150000 Total energy: -917.511714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.511714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.111714 (E_RNA) where: Base-Base interactions energy: -537.557 where: short stacking energy: -216.399 Base-Backbone interact. energy: 0.006 local terms energy: -239.560404 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -58.585 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: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -935.492377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.492377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.492377 (E_RNA) where: Base-Base interactions energy: -542.591 where: short stacking energy: -216.616 Base-Backbone interact. energy: -0.842 local terms energy: -248.059807 where: bonds (distance) C4'-P energy: -51.543 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -68.518 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: 306 Temperature: 1.250000 Total energy: -805.798806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.798806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.398806 (E_RNA) where: Base-Base interactions energy: -453.927 where: short stacking energy: -181.956 Base-Backbone interact. energy: 0.759 local terms energy: -212.230251 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -47.883 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: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -803.941381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.941381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.341381 (E_RNA) where: Base-Base interactions energy: -460.789 where: short stacking energy: -191.098 Base-Backbone interact. energy: -1.592 local terms energy: -202.961082 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -49.363 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: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -778.737874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.737874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.937874 (E_RNA) where: Base-Base interactions energy: -451.002 where: short stacking energy: -179.007 Base-Backbone interact. energy: -0.879 local terms energy: -199.056673 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -46.390 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: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1058.916447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.916447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.716447 (E_RNA) where: Base-Base interactions energy: -629.072 where: short stacking energy: -276.184 Base-Backbone interact. energy: -0.413 local terms energy: -287.231074 where: bonds (distance) C4'-P energy: -55.911 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -62.937 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -86.834 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: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1051.025208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.025208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.025208 (E_RNA) where: Base-Base interactions energy: -617.010 where: short stacking energy: -265.049 Base-Backbone interact. energy: -0.975 local terms energy: -289.040716 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -57.257 flat angles C4'-P-C4' energy: -62.385 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -78.588 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: 307 Temperature: 1.000000 Total energy: -1009.352713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.352713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.152713 (E_RNA) where: Base-Base interactions energy: -592.388 where: short stacking energy: -246.174 Base-Backbone interact. energy: -0.682 local terms energy: -274.083484 where: bonds (distance) C4'-P energy: -55.684 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -58.963 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -73.575 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: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -944.414589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.414589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.214589 (E_RNA) where: Base-Base interactions energy: -533.976 where: short stacking energy: -230.934 Base-Backbone interact. energy: -0.683 local terms energy: -267.555619 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -68.616 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: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -949.300580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.300580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.100580 (E_RNA) where: Base-Base interactions energy: -551.544 where: short stacking energy: -239.642 Base-Backbone interact. energy: -0.965 local terms energy: -254.591390 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -52.132 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -72.215 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: 307 Temperature: 1.150000 Total energy: -945.732988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.732988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.332988 (E_RNA) where: Base-Base interactions energy: -550.991 where: short stacking energy: -227.544 Base-Backbone interact. energy: 1.819 local terms energy: -256.160941 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -71.753 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: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -887.172099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.172099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.772099 (E_RNA) where: Base-Base interactions energy: -511.658 where: short stacking energy: -204.772 Base-Backbone interact. energy: 1.558 local terms energy: -236.672290 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -68.382 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: 307 Temperature: 1.250000 Total energy: -876.807213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.807213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.607213 (E_RNA) where: Base-Base interactions energy: -515.293 where: short stacking energy: -203.862 Base-Backbone interact. energy: 2.972 local terms energy: -222.285444 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -49.910 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: 307 Temperature: 1.300000 Total energy: -795.526127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.526127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.526127 (E_RNA) where: Base-Base interactions energy: -445.654 where: short stacking energy: -182.928 Base-Backbone interact. energy: -1.290 local terms energy: -204.582382 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -42.563 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: 307 Temperature: 1.350000 Total energy: -755.910297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.910297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.110297 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -163.423 Base-Backbone interact. energy: 1.741 local terms energy: -198.387085 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -34.862 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: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1065.208580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.208580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.008580 (E_RNA) where: Base-Base interactions energy: -624.457 where: short stacking energy: -261.925 Base-Backbone interact. energy: -0.680 local terms energy: -297.871336 where: bonds (distance) C4'-P energy: -57.970 bonds (distance) P-C4' energy: -58.241 flat angles C4'-P-C4' energy: -59.282 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -82.198 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: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1042.743962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.743962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.543962 (E_RNA) where: Base-Base interactions energy: -619.230 where: short stacking energy: -273.815 Base-Backbone interact. energy: -1.533 local terms energy: -279.781153 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -77.338 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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -989.436004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.436004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.236004 (E_RNA) where: Base-Base interactions energy: -563.589 where: short stacking energy: -240.823 Base-Backbone interact. energy: -0.699 local terms energy: -282.948140 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -62.517 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -73.268 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: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -956.321553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.321553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.321553 (E_RNA) where: Base-Base interactions energy: -554.293 where: short stacking energy: -239.007 Base-Backbone interact. energy: -0.753 local terms energy: -257.276188 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -70.498 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: 308 Temperature: 1.100000 Total energy: -977.503730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.503730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.303730 (E_RNA) where: Base-Base interactions energy: -576.794 where: short stacking energy: -239.314 Base-Backbone interact. energy: -1.138 local terms energy: -257.371314 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -66.553 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: 308 Temperature: 1.150000 Total energy: -932.881592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.881592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.881592 (E_RNA) where: Base-Base interactions energy: -525.852 where: short stacking energy: -228.085 Base-Backbone interact. energy: -1.138 local terms energy: -261.891624 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -61.828 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -72.187 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: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -880.205535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.205535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.005535 (E_RNA) where: Base-Base interactions energy: -500.825 where: short stacking energy: -200.672 Base-Backbone interact. energy: -0.706 local terms energy: -236.475118 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -59.916 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: 308 Temperature: 1.250000 Total energy: -833.462181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.462181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.062181 (E_RNA) where: Base-Base interactions energy: -470.648 where: short stacking energy: -195.010 Base-Backbone interact. energy: -0.782 local terms energy: -221.632099 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -55.198 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: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -782.292386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.292386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.292386 (E_RNA) where: Base-Base interactions energy: -434.736 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.336 local terms energy: -203.220980 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -46.032 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: 308 Temperature: 1.350000 Total energy: -770.639160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.639160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.439160 (E_RNA) where: Base-Base interactions energy: -439.882 where: short stacking energy: -174.415 Base-Backbone interact. energy: 2.490 local terms energy: -191.047131 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -43.828 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: 309 Temperature: 0.900000 Total energy: -1075.770580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.770580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.570580 (E_RNA) where: Base-Base interactions energy: -632.971 where: short stacking energy: -280.201 Base-Backbone interact. energy: 1.184 local terms energy: -301.783031 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -42.042 tors. eta vs tors. theta energy: -90.141 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: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1029.747839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.747839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.347839 (E_RNA) where: Base-Base interactions energy: -615.016 where: short stacking energy: -257.906 Base-Backbone interact. energy: -0.154 local terms energy: -274.177525 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -53.559 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -84.339 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: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1006.680116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.680116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.280116 (E_RNA) where: Base-Base interactions energy: -591.419 where: short stacking energy: -247.422 Base-Backbone interact. energy: -0.717 local terms energy: -274.144465 where: bonds (distance) C4'-P energy: -50.704 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -69.951 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: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -987.993092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.993092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.593092 (E_RNA) where: Base-Base interactions energy: -585.747 where: short stacking energy: -238.666 Base-Backbone interact. energy: -1.751 local terms energy: -260.094707 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -73.549 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: 309 Temperature: 1.100000 Total energy: -931.240618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.240618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.840618 (E_RNA) where: Base-Base interactions energy: -526.854 where: short stacking energy: -221.062 Base-Backbone interact. energy: -0.880 local terms energy: -263.106551 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -63.296 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: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -928.307964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.307964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.107964 (E_RNA) where: Base-Base interactions energy: -531.803 where: short stacking energy: -234.099 Base-Backbone interact. energy: 2.294 local terms energy: -256.599175 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -61.994 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -58.962 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: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -897.504120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.504120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.304120 (E_RNA) where: Base-Base interactions energy: -510.231 where: short stacking energy: -213.201 Base-Backbone interact. energy: -0.381 local terms energy: -244.691974 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -66.244 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: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -806.640078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.640078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.240078 (E_RNA) where: Base-Base interactions energy: -451.168 where: short stacking energy: -188.718 Base-Backbone interact. energy: 1.112 local terms energy: -216.183913 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -46.486 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: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -814.689989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.689989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.089989 (E_RNA) where: Base-Base interactions energy: -475.984 where: short stacking energy: -191.952 Base-Backbone interact. energy: -0.924 local terms energy: -199.181907 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -48.322 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: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -768.332152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.332152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.132152 (E_RNA) where: Base-Base interactions energy: -407.533 where: short stacking energy: -175.982 Base-Backbone interact. energy: 0.701 local terms energy: -228.300009 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -56.998 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: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1056.487816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.487816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.087816 (E_RNA) where: Base-Base interactions energy: -611.749 where: short stacking energy: -260.985 Base-Backbone interact. energy: -3.598 local terms energy: -300.741287 where: bonds (distance) C4'-P energy: -52.996 bonds (distance) P-C4' energy: -61.351 flat angles C4'-P-C4' energy: -65.366 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -84.790 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: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1048.843378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.843378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.643378 (E_RNA) where: Base-Base interactions energy: -616.280 where: short stacking energy: -261.130 Base-Backbone interact. energy: 2.233 local terms energy: -292.596115 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -60.405 flat angles P-C4'-P energy: -46.929 tors. eta vs tors. theta energy: -85.008 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: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1020.399543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.399543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.999543 (E_RNA) where: Base-Base interactions energy: -595.871 where: short stacking energy: -255.707 Base-Backbone interact. energy: -1.396 local terms energy: -282.732286 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -57.724 flat angles C4'-P-C4' energy: -54.729 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -74.845 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: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -979.755306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.755306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.555306 (E_RNA) where: Base-Base interactions energy: -558.198 where: short stacking energy: -243.977 Base-Backbone interact. energy: -0.897 local terms energy: -278.460276 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -76.319 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: 310 Temperature: 1.100000 Total energy: -934.930546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.930546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.530546 (E_RNA) where: Base-Base interactions energy: -546.746 where: short stacking energy: -231.398 Base-Backbone interact. energy: -2.850 local terms energy: -244.933891 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -54.671 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: 310 Temperature: 1.150000 Total energy: -906.023979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.023979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.623979 (E_RNA) where: Base-Base interactions energy: -534.644 where: short stacking energy: -216.656 Base-Backbone interact. energy: -1.676 local terms energy: -229.303907 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -63.451 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: 310 Temperature: 1.200000 Total energy: -920.246062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.246062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.846062 (E_RNA) where: Base-Base interactions energy: -521.518 where: short stacking energy: -225.966 Base-Backbone interact. energy: -0.410 local terms energy: -257.917441 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -63.007 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -67.068 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: 310 Temperature: 1.250000 Total energy: -850.835564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.835564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.835564 (E_RNA) where: Base-Base interactions energy: -486.200 where: short stacking energy: -193.259 Base-Backbone interact. energy: -0.244 local terms energy: -220.391332 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -49.969 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: 310 Temperature: 1.300000 Total energy: -766.611333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.611333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.211333 (E_RNA) where: Base-Base interactions energy: -422.524 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.555 local terms energy: -203.132368 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -45.093 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: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -741.633735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.633735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.633735 (E_RNA) where: Base-Base interactions energy: -412.010 where: short stacking energy: -167.179 Base-Backbone interact. energy: 0.316 local terms energy: -194.939346 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -42.511 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: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1050.638968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.638968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.638968 (E_RNA) where: Base-Base interactions energy: -604.759 where: short stacking energy: -275.943 Base-Backbone interact. energy: -0.823 local terms energy: -301.056882 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -57.829 flat angles C4'-P-C4' energy: -63.639 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -87.853 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: 311 Temperature: 0.950000 Total energy: -1063.776312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.776312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.776312 (E_RNA) where: Base-Base interactions energy: -630.454 where: short stacking energy: -274.505 Base-Backbone interact. energy: -0.583 local terms energy: -288.739464 where: bonds (distance) C4'-P energy: -55.909 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -64.648 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -83.470 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: 311 Temperature: 1.000000 Total energy: -1012.526369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.526369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.526368 (E_RNA) where: Base-Base interactions energy: -592.035 where: short stacking energy: -248.671 Base-Backbone interact. energy: -1.228 local terms energy: -275.263369 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -66.471 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -76.182 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: 311 Temperature: 1.050000 Total energy: -975.700492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.700492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.700492 (E_RNA) where: Base-Base interactions energy: -565.374 where: short stacking energy: -240.494 Base-Backbone interact. energy: 0.481 local terms energy: -266.807644 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -61.955 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -74.771 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: 311 Temperature: 1.100000 Total energy: -941.096659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.096659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.896659 (E_RNA) where: Base-Base interactions energy: -534.729 where: short stacking energy: -239.706 Base-Backbone interact. energy: -0.747 local terms energy: -263.420813 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -66.072 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: 311 Temperature: 1.150000 Total energy: -915.271315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.271315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.071315 (E_RNA) where: Base-Base interactions energy: -529.383 where: short stacking energy: -229.145 Base-Backbone interact. energy: -2.288 local terms energy: -241.400829 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -71.094 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: 311 Temperature: 1.200000 Total energy: -895.470375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.470375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.270375 (E_RNA) where: Base-Base interactions energy: -515.036 where: short stacking energy: -217.736 Base-Backbone interact. energy: -0.450 local terms energy: -237.784316 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -60.424 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: 311 Temperature: 1.250000 Total energy: -831.301182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.301182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.901182 (E_RNA) where: Base-Base interactions energy: -452.834 where: short stacking energy: -198.181 Base-Backbone interact. energy: -1.218 local terms energy: -236.849015 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -59.063 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -787.728054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.728054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.728054 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -160.266 Base-Backbone interact. energy: -1.363 local terms energy: -205.352360 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -39.902 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: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -777.142181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.142181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.742181 (E_RNA) where: Base-Base interactions energy: -448.362 where: short stacking energy: -171.275 Base-Backbone interact. energy: 2.175 local terms energy: -190.554881 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -41.352 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: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1064.938325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.938325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.538325 (E_RNA) where: Base-Base interactions energy: -626.577 where: short stacking energy: -277.757 Base-Backbone interact. energy: -1.364 local terms energy: -296.597989 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -61.883 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -84.953 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: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1053.948775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.948775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.548775 (E_RNA) where: Base-Base interactions energy: -623.980 where: short stacking energy: -273.251 Base-Backbone interact. energy: -0.545 local terms energy: -289.023542 where: bonds (distance) C4'-P energy: -54.166 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -62.698 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -86.444 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: 312 Temperature: 1.000000 Total energy: -1025.378623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.378623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.178623 (E_RNA) where: Base-Base interactions energy: -589.147 where: short stacking energy: -251.002 Base-Backbone interact. energy: -0.029 local terms energy: -294.002684 where: bonds (distance) C4'-P energy: -52.539 bonds (distance) P-C4' energy: -58.998 flat angles C4'-P-C4' energy: -63.340 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -75.676 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: 312 Temperature: 1.050000 Total energy: -975.089485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.089485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.889485 (E_RNA) where: Base-Base interactions energy: -566.177 where: short stacking energy: -253.957 Base-Backbone interact. energy: -0.341 local terms energy: -266.371931 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -84.171 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: 312 Temperature: 1.100000 Total energy: -926.055050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.055050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.855050 (E_RNA) where: Base-Base interactions energy: -509.834 where: short stacking energy: -208.225 Base-Backbone interact. energy: -0.813 local terms energy: -273.207837 where: bonds (distance) C4'-P energy: -57.584 bonds (distance) P-C4' energy: -55.415 flat angles C4'-P-C4' energy: -63.510 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -64.480 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: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -911.821870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.821870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.621870 (E_RNA) where: Base-Base interactions energy: -533.973 where: short stacking energy: -218.507 Base-Backbone interact. energy: -0.291 local terms energy: -235.357505 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -61.875 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: 312 Temperature: 1.200000 Total energy: -867.152628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.152628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.152628 (E_RNA) where: Base-Base interactions energy: -497.482 where: short stacking energy: -204.544 Base-Backbone interact. energy: 0.700 local terms energy: -226.370564 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -52.550 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: 312 Temperature: 1.250000 Total energy: -875.881277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.881277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.881277 (E_RNA) where: Base-Base interactions energy: -490.522 where: short stacking energy: -196.242 Base-Backbone interact. energy: 0.522 local terms energy: -241.881181 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -62.198 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: 312 Temperature: 1.300000 Total energy: -804.258937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.258937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.058937 (E_RNA) where: Base-Base interactions energy: -455.725 where: short stacking energy: -175.007 Base-Backbone interact. energy: -1.348 local terms energy: -204.986189 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -29.923 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: 312 Temperature: 1.350000 Total energy: -789.383776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.383776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.183776 (E_RNA) where: Base-Base interactions energy: -439.068 where: short stacking energy: -176.430 Base-Backbone interact. energy: 1.029 local terms energy: -209.144105 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -36.516 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: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1070.631121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.631121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.631121 (E_RNA) where: Base-Base interactions energy: -632.022 where: short stacking energy: -283.592 Base-Backbone interact. energy: -0.023 local terms energy: -294.586225 where: bonds (distance) C4'-P energy: -60.801 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -61.151 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -85.098 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: 313 Temperature: 0.950000 Total energy: -1051.248265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.248265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.248265 (E_RNA) where: Base-Base interactions energy: -619.479 where: short stacking energy: -278.088 Base-Backbone interact. energy: -0.785 local terms energy: -286.984061 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -85.882 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: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1013.883608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.883608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.883608 (E_RNA) where: Base-Base interactions energy: -595.067 where: short stacking energy: -254.913 Base-Backbone interact. energy: -1.349 local terms energy: -273.467163 where: bonds (distance) C4'-P energy: -56.254 bonds (distance) P-C4' energy: -52.511 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -78.437 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: 313 Temperature: 1.050000 Total energy: -982.663394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.663394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.663394 (E_RNA) where: Base-Base interactions energy: -569.695 where: short stacking energy: -247.471 Base-Backbone interact. energy: 0.697 local terms energy: -269.665359 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -68.880 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: 313 Temperature: 1.100000 Total energy: -928.504259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.504259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.504259 (E_RNA) where: Base-Base interactions energy: -534.513 where: short stacking energy: -218.853 Base-Backbone interact. energy: -0.355 local terms energy: -249.635742 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -57.034 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -65.304 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: 313 Temperature: 1.150000 Total energy: -921.215526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.215526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.615526 (E_RNA) where: Base-Base interactions energy: -526.510 where: short stacking energy: -234.959 Base-Backbone interact. energy: 0.379 local terms energy: -256.484891 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -62.053 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: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -855.989026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.989026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.789026 (E_RNA) where: Base-Base interactions energy: -483.756 where: short stacking energy: -197.267 Base-Backbone interact. energy: -0.679 local terms energy: -229.354091 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -54.041 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: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -831.079198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.079198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.879198 (E_RNA) where: Base-Base interactions energy: -474.918 where: short stacking energy: -183.119 Base-Backbone interact. energy: -0.105 local terms energy: -213.855554 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -43.684 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: 313 Temperature: 1.300000 Total energy: -809.086360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.086360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.886360 (E_RNA) where: Base-Base interactions energy: -459.762 where: short stacking energy: -185.687 Base-Backbone interact. energy: 1.008 local terms energy: -208.132465 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -45.522 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: 313 Temperature: 1.350000 Total energy: -781.501607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.501607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.101607 (E_RNA) where: Base-Base interactions energy: -436.975 where: short stacking energy: -176.697 Base-Backbone interact. energy: -1.904 local terms energy: -202.222750 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -44.149 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: 314 Temperature: 0.900000 Total energy: -1063.926154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.926154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.926154 (E_RNA) where: Base-Base interactions energy: -628.403 where: short stacking energy: -294.656 Base-Backbone interact. energy: -0.383 local terms energy: -291.139956 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -65.037 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -84.511 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: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1039.127676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.127676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.927676 (E_RNA) where: Base-Base interactions energy: -601.296 where: short stacking energy: -254.007 Base-Backbone interact. energy: -0.026 local terms energy: -295.605572 where: bonds (distance) C4'-P energy: -53.417 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -81.848 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: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1001.466366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.466366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.066366 (E_RNA) where: Base-Base interactions energy: -592.414 where: short stacking energy: -255.084 Base-Backbone interact. energy: 0.354 local terms energy: -269.006485 where: bonds (distance) C4'-P energy: -51.144 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -75.982 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: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -996.298228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.298228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.098228 (E_RNA) where: Base-Base interactions energy: -591.990 where: short stacking energy: -244.055 Base-Backbone interact. energy: 0.433 local terms energy: -262.541092 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -73.347 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: 314 Temperature: 1.100000 Total energy: -931.933519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.933519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.733519 (E_RNA) where: Base-Base interactions energy: -549.693 where: short stacking energy: -236.073 Base-Backbone interact. energy: 0.355 local terms energy: -240.396343 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -67.213 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: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -900.161705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.161705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.561705 (E_RNA) where: Base-Base interactions energy: -522.955 where: short stacking energy: -221.670 Base-Backbone interact. energy: -1.338 local terms energy: -237.268851 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -54.244 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: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -873.447891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.447891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.047891 (E_RNA) where: Base-Base interactions energy: -504.491 where: short stacking energy: -211.218 Base-Backbone interact. energy: -0.958 local terms energy: -227.598880 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -64.060 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: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -822.983718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.983718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.583718 (E_RNA) where: Base-Base interactions energy: -465.065 where: short stacking energy: -172.374 Base-Backbone interact. energy: 1.786 local terms energy: -219.304824 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -39.082 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: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -789.794155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.794155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.594155 (E_RNA) where: Base-Base interactions energy: -436.452 where: short stacking energy: -183.097 Base-Backbone interact. energy: 0.408 local terms energy: -211.550754 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -39.439 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: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -789.966703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.966703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.966703 (E_RNA) where: Base-Base interactions energy: -434.345 where: short stacking energy: -175.709 Base-Backbone interact. energy: -0.436 local terms energy: -211.185435 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -36.542 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: 315 Temperature: 0.900000 Total energy: -1076.349776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.349776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.149776 (E_RNA) where: Base-Base interactions energy: -637.797 where: short stacking energy: -281.178 Base-Backbone interact. energy: 1.082 local terms energy: -297.434866 where: bonds (distance) C4'-P energy: -57.287 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -88.230 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: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1048.343198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.343198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.743198 (E_RNA) where: Base-Base interactions energy: -615.853 where: short stacking energy: -270.852 Base-Backbone interact. energy: -0.994 local terms energy: -292.895861 where: bonds (distance) C4'-P energy: -58.526 bonds (distance) P-C4' energy: -57.904 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -80.211 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: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1017.089790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.089790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.889790 (E_RNA) where: Base-Base interactions energy: -601.930 where: short stacking energy: -264.608 Base-Backbone interact. energy: -0.293 local terms energy: -272.666858 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -62.170 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -72.325 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: 315 Temperature: 1.050000 Total energy: -1005.343072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.343072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.343072 (E_RNA) where: Base-Base interactions energy: -585.757 where: short stacking energy: -249.866 Base-Backbone interact. energy: -0.966 local terms energy: -274.619419 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -83.471 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: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -932.021695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.021695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.821695 (E_RNA) where: Base-Base interactions energy: -547.004 where: short stacking energy: -230.229 Base-Backbone interact. energy: 1.134 local terms energy: -243.950993 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -67.142 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: 315 Temperature: 1.150000 Total energy: -907.866551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.866551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.866551 (E_RNA) where: Base-Base interactions energy: -497.823 where: short stacking energy: -221.363 Base-Backbone interact. energy: -1.269 local terms energy: -264.774639 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -70.704 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: 315 Temperature: 1.200000 Total energy: -883.226423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.226423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.226423 (E_RNA) where: Base-Base interactions energy: -501.104 where: short stacking energy: -193.229 Base-Backbone interact. energy: -0.553 local terms energy: -237.569791 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -58.918 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: 315 Temperature: 1.250000 Total energy: -802.197864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.197864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.997864 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -184.805 Base-Backbone interact. energy: -1.294 local terms energy: -224.787640 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -40.466 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: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -801.676579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.676579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.676579 (E_RNA) where: Base-Base interactions energy: -474.961 where: short stacking energy: -176.734 Base-Backbone interact. energy: 0.928 local terms energy: -192.644508 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -47.403 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: 315 Temperature: 1.350000 Total energy: -793.943534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.943534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.943534 (E_RNA) where: Base-Base interactions energy: -428.136 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.359 local terms energy: -221.448914 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -47.953 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: 316 Temperature: 0.900000 Total energy: -1069.624699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.624699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.624699 (E_RNA) where: Base-Base interactions energy: -618.349 where: short stacking energy: -267.846 Base-Backbone interact. energy: -1.002 local terms energy: -306.273578 where: bonds (distance) C4'-P energy: -62.309 bonds (distance) P-C4' energy: -61.340 flat angles C4'-P-C4' energy: -62.199 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -81.215 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: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1044.382489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.382489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.382489 (E_RNA) where: Base-Base interactions energy: -612.774 where: short stacking energy: -256.855 Base-Backbone interact. energy: -0.901 local terms energy: -286.707251 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -64.483 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -84.098 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: 316 Temperature: 1.000000 Total energy: -1004.968271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.968271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.568271 (E_RNA) where: Base-Base interactions energy: -576.351 where: short stacking energy: -249.665 Base-Backbone interact. energy: -0.334 local terms energy: -287.883174 where: bonds (distance) C4'-P energy: -55.248 bonds (distance) P-C4' energy: -57.771 flat angles C4'-P-C4' energy: -65.153 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -75.996 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: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -993.176608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.176608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.176608 (E_RNA) where: Base-Base interactions energy: -574.241 where: short stacking energy: -254.137 Base-Backbone interact. energy: 0.022 local terms energy: -274.958108 where: bonds (distance) C4'-P energy: -57.405 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -81.360 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: 316 Temperature: 1.100000 Total energy: -946.166866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.166866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.766866 (E_RNA) where: Base-Base interactions energy: -557.531 where: short stacking energy: -232.214 Base-Backbone interact. energy: -0.184 local terms energy: -248.051842 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -65.662 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: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -914.485702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.485702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.485702 (E_RNA) where: Base-Base interactions energy: -521.300 where: short stacking energy: -210.362 Base-Backbone interact. energy: 1.239 local terms energy: -250.424669 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -57.756 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: 316 Temperature: 1.200000 Total energy: -904.290354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.290354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.890354 (E_RNA) where: Base-Base interactions energy: -524.038 where: short stacking energy: -217.244 Base-Backbone interact. energy: -0.503 local terms energy: -239.348827 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -69.349 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: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -821.437455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.437455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.037455 (E_RNA) where: Base-Base interactions energy: -456.659 where: short stacking energy: -200.280 Base-Backbone interact. energy: -0.740 local terms energy: -223.638461 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -54.040 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: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -837.339840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.339840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.739840 (E_RNA) where: Base-Base interactions energy: -470.142 where: short stacking energy: -196.641 Base-Backbone interact. energy: -0.730 local terms energy: -227.867499 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -48.851 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: 316 Temperature: 1.350000 Total energy: -756.038388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.038388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.038388 (E_RNA) where: Base-Base interactions energy: -429.705 where: short stacking energy: -179.345 Base-Backbone interact. energy: -0.726 local terms energy: -190.606859 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -41.608 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: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1062.409861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.409861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.009861 (E_RNA) where: Base-Base interactions energy: -623.431 where: short stacking energy: -267.584 Base-Backbone interact. energy: -1.003 local terms energy: -297.575716 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -64.851 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -87.279 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: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1062.051685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.051685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.851685 (E_RNA) where: Base-Base interactions energy: -629.715 where: short stacking energy: -269.254 Base-Backbone interact. energy: 0.844 local terms energy: -290.980824 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -62.534 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -79.455 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: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1020.572583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.572583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.172583 (E_RNA) where: Base-Base interactions energy: -605.675 where: short stacking energy: -264.844 Base-Backbone interact. energy: -2.265 local terms energy: -272.231799 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -79.639 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: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -986.248805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.248805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.048805 (E_RNA) where: Base-Base interactions energy: -587.851 where: short stacking energy: -237.698 Base-Backbone interact. energy: -1.506 local terms energy: -254.691920 where: bonds (distance) C4'-P energy: -55.827 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -66.223 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: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -932.274154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.274154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.874154 (E_RNA) where: Base-Base interactions energy: -513.531 where: short stacking energy: -214.760 Base-Backbone interact. energy: 1.121 local terms energy: -279.464141 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -63.663 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -65.423 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: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -921.296988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.296988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.096988 (E_RNA) where: Base-Base interactions energy: -526.144 where: short stacking energy: -212.640 Base-Backbone interact. energy: 4.837 local terms energy: -257.789924 where: bonds (distance) C4'-P energy: -54.882 bonds (distance) P-C4' energy: -55.740 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -60.307 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: 317 Temperature: 1.200000 Total energy: -814.618670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.618670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.018670 (E_RNA) where: Base-Base interactions energy: -481.620 where: short stacking energy: -185.018 Base-Backbone interact. energy: -1.639 local terms energy: -192.759852 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -36.885 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: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -830.527332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.527332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.327332 (E_RNA) where: Base-Base interactions energy: -484.320 where: short stacking energy: -201.696 Base-Backbone interact. energy: 0.366 local terms energy: -204.373080 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -48.848 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: 317 Temperature: 1.300000 Total energy: -811.001335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.001335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.601335 (E_RNA) where: Base-Base interactions energy: -461.394 where: short stacking energy: -171.278 Base-Backbone interact. energy: 0.168 local terms energy: -209.374768 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -45.493 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: 317 Temperature: 1.350000 Total energy: -782.754221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.754221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.354221 (E_RNA) where: Base-Base interactions energy: -435.265 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.269 local terms energy: -215.820245 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -43.519 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: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1067.440194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.440194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.440194 (E_RNA) where: Base-Base interactions energy: -627.157 where: short stacking energy: -259.153 Base-Backbone interact. energy: -1.636 local terms energy: -294.647285 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -65.400 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -82.382 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: 318 Temperature: 0.950000 Total energy: -1067.705896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.705896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.705896 (E_RNA) where: Base-Base interactions energy: -636.849 where: short stacking energy: -268.351 Base-Backbone interact. energy: 1.574 local terms energy: -288.430690 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -61.080 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -84.794 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: 318 Temperature: 1.000000 Total energy: -1026.470255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.470255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.070255 (E_RNA) where: Base-Base interactions energy: -598.842 where: short stacking energy: -257.461 Base-Backbone interact. energy: -0.542 local terms energy: -286.686448 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -64.376 flat angles P-C4'-P energy: -45.182 tors. eta vs tors. theta energy: -77.049 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: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -971.493814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.493814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.493814 (E_RNA) where: Base-Base interactions energy: -568.373 where: short stacking energy: -229.893 Base-Backbone interact. energy: -0.489 local terms energy: -258.631641 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -66.002 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: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -948.736786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.736786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.736786 (E_RNA) where: Base-Base interactions energy: -540.580 where: short stacking energy: -233.169 Base-Backbone interact. energy: -1.148 local terms energy: -263.009156 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -57.043 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -43.971 tors. eta vs tors. theta energy: -72.179 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: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -917.831088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.831088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.831088 (E_RNA) where: Base-Base interactions energy: -526.514 where: short stacking energy: -217.532 Base-Backbone interact. energy: -0.633 local terms energy: -246.683844 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -60.720 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: 318 Temperature: 1.200000 Total energy: -848.035383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.035383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.835383 (E_RNA) where: Base-Base interactions energy: -462.102 where: short stacking energy: -190.862 Base-Backbone interact. energy: -0.580 local terms energy: -243.153342 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -54.960 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: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -761.454667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.454667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.654667 (E_RNA) where: Base-Base interactions energy: -415.918 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.426 local terms energy: -208.310443 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -37.227 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: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -795.482221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.482221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.282221 (E_RNA) where: Base-Base interactions energy: -443.766 where: short stacking energy: -171.565 Base-Backbone interact. energy: 1.093 local terms energy: -210.609470 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -41.086 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: 318 Temperature: 1.350000 Total energy: -776.402099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.402099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.202099 (E_RNA) where: Base-Base interactions energy: -475.647 where: short stacking energy: -181.734 Base-Backbone interact. energy: 8.483 local terms energy: -167.037719 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -32.561 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: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1077.487118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.487118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.487118 (E_RNA) where: Base-Base interactions energy: -653.820 where: short stacking energy: -278.421 Base-Backbone interact. energy: 0.066 local terms energy: -279.732723 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -56.376 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -82.043 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: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1033.692997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.692997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.692997 (E_RNA) where: Base-Base interactions energy: -590.127 where: short stacking energy: -272.379 Base-Backbone interact. energy: -1.418 local terms energy: -298.147956 where: bonds (distance) C4'-P energy: -63.960 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -82.556 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: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1041.913634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.913634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.913634 (E_RNA) where: Base-Base interactions energy: -609.085 where: short stacking energy: -268.886 Base-Backbone interact. energy: -0.315 local terms energy: -288.513254 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -61.316 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -80.530 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: 319 Temperature: 1.050000 Total energy: -976.249948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.249948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.849948 (E_RNA) where: Base-Base interactions energy: -564.076 where: short stacking energy: -240.986 Base-Backbone interact. energy: -0.203 local terms energy: -271.571310 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -78.919 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: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -936.915704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.915704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.515704 (E_RNA) where: Base-Base interactions energy: -554.330 where: short stacking energy: -226.948 Base-Backbone interact. energy: 0.971 local terms energy: -243.156979 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -58.926 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -56.913 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: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -891.865152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.865152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.865152 (E_RNA) where: Base-Base interactions energy: -521.564 where: short stacking energy: -208.382 Base-Backbone interact. energy: -0.021 local terms energy: -226.280180 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -55.912 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: 319 Temperature: 1.200000 Total energy: -868.109215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.109215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.909215 (E_RNA) where: Base-Base interactions energy: -490.020 where: short stacking energy: -205.395 Base-Backbone interact. energy: -0.400 local terms energy: -235.488528 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -51.643 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: 319 Temperature: 1.250000 Total energy: -844.604185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.604185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.804185 (E_RNA) where: Base-Base interactions energy: -483.726 where: short stacking energy: -200.084 Base-Backbone interact. energy: -1.590 local terms energy: -222.488836 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -64.476 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: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -775.452037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.452037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.452037 (E_RNA) where: Base-Base interactions energy: -450.595 where: short stacking energy: -189.727 Base-Backbone interact. energy: -0.885 local terms energy: -179.972773 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -41.098 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: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -741.068338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.068338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.868338 (E_RNA) where: Base-Base interactions energy: -422.854 where: short stacking energy: -160.619 Base-Backbone interact. energy: 1.049 local terms energy: -177.063613 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -33.692 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: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1076.716935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.716935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.716935 (E_RNA) where: Base-Base interactions energy: -631.330 where: short stacking energy: -260.255 Base-Backbone interact. energy: -0.240 local terms energy: -301.147652 where: bonds (distance) C4'-P energy: -56.176 bonds (distance) P-C4' energy: -61.297 flat angles C4'-P-C4' energy: -64.072 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -78.507 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: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1024.502631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.502631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.102631 (E_RNA) where: Base-Base interactions energy: -600.451 where: short stacking energy: -258.048 Base-Backbone interact. energy: -0.694 local terms energy: -282.957400 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -59.099 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -78.717 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: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -993.724439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.724439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.324439 (E_RNA) where: Base-Base interactions energy: -588.411 where: short stacking energy: -248.332 Base-Backbone interact. energy: 1.597 local terms energy: -266.510253 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -67.637 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -71.834 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: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1008.910549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.910549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.910549 (E_RNA) where: Base-Base interactions energy: -590.300 where: short stacking energy: -248.196 Base-Backbone interact. energy: -0.528 local terms energy: -274.082264 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -59.963 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -78.189 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: 320 Temperature: 1.100000 Total energy: -926.685312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.685312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.885312 (E_RNA) where: Base-Base interactions energy: -532.756 where: short stacking energy: -221.956 Base-Backbone interact. energy: -0.712 local terms energy: -256.417544 where: bonds (distance) C4'-P energy: -54.650 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -58.761 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: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -929.342976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.342976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.142976 (E_RNA) where: Base-Base interactions energy: -537.366 where: short stacking energy: -219.383 Base-Backbone interact. energy: -1.056 local terms energy: -248.720569 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -62.818 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: 320 Temperature: 1.200000 Total energy: -852.730182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.730182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.730182 (E_RNA) where: Base-Base interactions energy: -485.010 where: short stacking energy: -198.382 Base-Backbone interact. energy: -0.523 local terms energy: -223.197208 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -55.120 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -796.338561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.338561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.338561 (E_RNA) where: Base-Base interactions energy: -449.845 where: short stacking energy: -178.874 Base-Backbone interact. energy: 1.689 local terms energy: -204.182429 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -49.316 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: 320 Temperature: 1.300000 Total energy: -784.431519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.431519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.831519 (E_RNA) where: Base-Base interactions energy: -442.166 where: short stacking energy: -187.622 Base-Backbone interact. energy: -0.593 local terms energy: -203.073152 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -46.981 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: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -788.454881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.454881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.254881 (E_RNA) where: Base-Base interactions energy: -441.647 where: short stacking energy: -166.091 Base-Backbone interact. energy: 0.026 local terms energy: -213.634407 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -42.553 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: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1084.381678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.381678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.181678 (E_RNA) where: Base-Base interactions energy: -647.882 where: short stacking energy: -250.986 Base-Backbone interact. energy: -1.643 local terms energy: -292.656560 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -61.285 flat angles C4'-P-C4' energy: -64.829 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -80.794 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: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1031.875235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.875235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.675235 (E_RNA) where: Base-Base interactions energy: -596.441 where: short stacking energy: -258.483 Base-Backbone interact. energy: -0.154 local terms energy: -293.080573 where: bonds (distance) C4'-P energy: -57.650 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -61.938 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -81.390 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: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -974.069409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.069409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.669409 (E_RNA) where: Base-Base interactions energy: -555.554 where: short stacking energy: -246.182 Base-Backbone interact. energy: -1.140 local terms energy: -276.976300 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -56.711 flat angles C4'-P-C4' energy: -62.016 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -69.481 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: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1019.248341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.248341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.648341 (E_RNA) where: Base-Base interactions energy: -607.086 where: short stacking energy: -254.683 Base-Backbone interact. energy: 1.158 local terms energy: -274.720459 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -65.082 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -78.392 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: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -958.632074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.632074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.432074 (E_RNA) where: Base-Base interactions energy: -563.663 where: short stacking energy: -234.868 Base-Backbone interact. energy: -0.757 local terms energy: -252.012043 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -70.780 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: 321 Temperature: 1.150000 Total energy: -916.290788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.290788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.290788 (E_RNA) where: Base-Base interactions energy: -530.760 where: short stacking energy: -226.016 Base-Backbone interact. energy: -1.099 local terms energy: -240.431354 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -61.161 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -857.096479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.096479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.096479 (E_RNA) where: Base-Base interactions energy: -491.557 where: short stacking energy: -219.993 Base-Backbone interact. energy: -0.970 local terms energy: -220.569460 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -61.588 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: 321 Temperature: 1.250000 Total energy: -821.270697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.270697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.870697 (E_RNA) where: Base-Base interactions energy: -456.360 where: short stacking energy: -192.664 Base-Backbone interact. energy: -0.667 local terms energy: -223.844223 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -51.201 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: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -781.892169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.892169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.892169 (E_RNA) where: Base-Base interactions energy: -414.834 where: short stacking energy: -170.906 Base-Backbone interact. energy: 0.164 local terms energy: -223.222051 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -41.755 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: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -801.201312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.201312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.201312 (E_RNA) where: Base-Base interactions energy: -459.491 where: short stacking energy: -176.581 Base-Backbone interact. energy: -2.232 local terms energy: -195.477992 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -44.112 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: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1052.430468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.430468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.030468 (E_RNA) where: Base-Base interactions energy: -629.115 where: short stacking energy: -265.695 Base-Backbone interact. energy: -1.573 local terms energy: -281.341889 where: bonds (distance) C4'-P energy: -54.654 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -78.818 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: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1045.784755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.784755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.584755 (E_RNA) where: Base-Base interactions energy: -619.169 where: short stacking energy: -258.776 Base-Backbone interact. energy: -1.524 local terms energy: -282.892244 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -80.081 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: 322 Temperature: 1.000000 Total energy: -1010.122168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.122168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.922168 (E_RNA) where: Base-Base interactions energy: -598.734 where: short stacking energy: -265.798 Base-Backbone interact. energy: -0.146 local terms energy: -269.042449 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -56.105 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -80.609 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: 322 Temperature: 1.050000 Total energy: -960.283951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.283951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.883951 (E_RNA) where: Base-Base interactions energy: -558.355 where: short stacking energy: -237.356 Base-Backbone interact. energy: -0.062 local terms energy: -261.466653 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -40.978 tors. eta vs tors. theta energy: -72.753 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: 322 Temperature: 1.100000 Total energy: -938.191571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.191571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.791571 (E_RNA) where: Base-Base interactions energy: -543.962 where: short stacking energy: -229.754 Base-Backbone interact. energy: 0.322 local terms energy: -254.151550 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -63.142 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: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -903.026427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.026427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.026427 (E_RNA) where: Base-Base interactions energy: -508.469 where: short stacking energy: -220.298 Base-Backbone interact. energy: -0.378 local terms energy: -250.179680 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -65.905 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: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -865.615838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.615838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.815838 (E_RNA) where: Base-Base interactions energy: -488.294 where: short stacking energy: -206.201 Base-Backbone interact. energy: 3.341 local terms energy: -243.863457 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -55.703 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: 322 Temperature: 1.250000 Total energy: -802.576805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.576805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.576805 (E_RNA) where: Base-Base interactions energy: -436.988 where: short stacking energy: -170.155 Base-Backbone interact. energy: -1.226 local terms energy: -220.362708 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -47.515 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: 322 Temperature: 1.300000 Total energy: -799.050337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.050337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.650337 (E_RNA) where: Base-Base interactions energy: -447.626 where: short stacking energy: -174.839 Base-Backbone interact. energy: 2.645 local terms energy: -213.669132 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -43.743 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: 322 Temperature: 1.350000 Total energy: -770.464800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.464800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.264800 (E_RNA) where: Base-Base interactions energy: -435.921 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.160 local terms energy: -192.183521 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -44.392 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: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1061.483635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.483635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.483635 (E_RNA) where: Base-Base interactions energy: -617.007 where: short stacking energy: -258.651 Base-Backbone interact. energy: 1.198 local terms energy: -301.674715 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -59.463 flat angles C4'-P-C4' energy: -63.031 flat angles P-C4'-P energy: -47.553 tors. eta vs tors. theta energy: -74.863 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: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1026.300987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.300987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.900987 (E_RNA) where: Base-Base interactions energy: -599.452 where: short stacking energy: -251.529 Base-Backbone interact. energy: 1.573 local terms energy: -288.021257 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -80.972 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: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1030.999419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.999419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.999419 (E_RNA) where: Base-Base interactions energy: -610.582 where: short stacking energy: -279.047 Base-Backbone interact. energy: -1.140 local terms energy: -275.277159 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -81.157 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: 323 Temperature: 1.050000 Total energy: -950.195020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.195020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.995020 (E_RNA) where: Base-Base interactions energy: -539.003 where: short stacking energy: -234.531 Base-Backbone interact. energy: -1.661 local terms energy: -267.331485 where: bonds (distance) C4'-P energy: -56.019 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -61.719 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -64.693 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: 323 Temperature: 1.100000 Total energy: -936.713126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.713126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.513126 (E_RNA) where: Base-Base interactions energy: -541.134 where: short stacking energy: -230.816 Base-Backbone interact. energy: -0.704 local terms energy: -252.675145 where: bonds (distance) C4'-P energy: -57.479 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -63.228 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: 323 Temperature: 1.150000 Total energy: -900.501892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.501892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.301892 (E_RNA) where: Base-Base interactions energy: -520.858 where: short stacking energy: -210.014 Base-Backbone interact. energy: -0.691 local terms energy: -236.753537 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -66.047 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: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -835.532630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.532630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.332630 (E_RNA) where: Base-Base interactions energy: -475.383 where: short stacking energy: -203.726 Base-Backbone interact. energy: -0.866 local terms energy: -217.083380 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -43.111 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: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -834.260369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.260369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.060369 (E_RNA) where: Base-Base interactions energy: -477.876 where: short stacking energy: -193.107 Base-Backbone interact. energy: 2.594 local terms energy: -216.777712 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -47.437 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: 323 Temperature: 1.300000 Total energy: -772.303266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.303266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.103266 (E_RNA) where: Base-Base interactions energy: -421.348 where: short stacking energy: -181.654 Base-Backbone interact. energy: -0.331 local terms energy: -208.425132 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -39.120 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: 323 Temperature: 1.350000 Total energy: -794.969601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.969601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.769601 (E_RNA) where: Base-Base interactions energy: -460.460 where: short stacking energy: -176.148 Base-Backbone interact. energy: 0.733 local terms energy: -193.042498 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -43.614 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: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1056.298770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.298770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.098770 (E_RNA) where: Base-Base interactions energy: -617.975 where: short stacking energy: -274.657 Base-Backbone interact. energy: 0.026 local terms energy: -296.149643 where: bonds (distance) C4'-P energy: -57.901 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -61.578 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -81.827 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: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1013.645975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.645975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.245975 (E_RNA) where: Base-Base interactions energy: -594.643 where: short stacking energy: -277.006 Base-Backbone interact. energy: -1.270 local terms energy: -277.333084 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -60.343 flat angles P-C4'-P energy: -47.869 tors. eta vs tors. theta energy: -71.811 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1012.062293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.062293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.862293 (E_RNA) where: Base-Base interactions energy: -590.800 where: short stacking energy: -251.422 Base-Backbone interact. energy: -0.452 local terms energy: -278.611019 where: bonds (distance) C4'-P energy: -54.005 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -40.682 tors. eta vs tors. theta energy: -75.509 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: 324 Temperature: 1.050000 Total energy: -969.175946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.175946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.975946 (E_RNA) where: Base-Base interactions energy: -550.894 where: short stacking energy: -235.998 Base-Backbone interact. energy: -2.321 local terms energy: -273.760178 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -72.160 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: 324 Temperature: 1.100000 Total energy: -939.084196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.084196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.084196 (E_RNA) where: Base-Base interactions energy: -542.479 where: short stacking energy: -227.111 Base-Backbone interact. energy: -0.304 local terms energy: -252.301452 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -70.961 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: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -928.668387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.668387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.268387 (E_RNA) where: Base-Base interactions energy: -558.065 where: short stacking energy: -229.780 Base-Backbone interact. energy: -0.924 local terms energy: -229.279652 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -64.181 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: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -874.902886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.902886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.702886 (E_RNA) where: Base-Base interactions energy: -508.324 where: short stacking energy: -199.880 Base-Backbone interact. energy: -0.689 local terms energy: -223.689964 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -48.834 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: 324 Temperature: 1.250000 Total energy: -860.234394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.234394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.034394 (E_RNA) where: Base-Base interactions energy: -493.453 where: short stacking energy: -185.631 Base-Backbone interact. energy: 2.677 local terms energy: -227.257848 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -44.270 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: 324 Temperature: 1.300000 Total energy: -794.396544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.396544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.396544 (E_RNA) where: Base-Base interactions energy: -455.387 where: short stacking energy: -192.596 Base-Backbone interact. energy: 1.216 local terms energy: -205.225791 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -42.434 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: 324 Temperature: 1.350000 Total energy: -758.926890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.926890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.726890 (E_RNA) where: Base-Base interactions energy: -415.379 where: short stacking energy: -162.054 Base-Backbone interact. energy: 1.526 local terms energy: -202.874045 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -35.890 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: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1047.966174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.966174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.966174 (E_RNA) where: Base-Base interactions energy: -590.295 where: short stacking energy: -271.478 Base-Backbone interact. energy: -1.693 local terms energy: -311.978291 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -61.074 flat angles C4'-P-C4' energy: -67.691 flat angles P-C4'-P energy: -49.551 tors. eta vs tors. theta energy: -84.394 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: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1016.989705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.989705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.989705 (E_RNA) where: Base-Base interactions energy: -593.127 where: short stacking energy: -270.553 Base-Backbone interact. energy: 1.644 local terms energy: -281.507030 where: bonds (distance) C4'-P energy: -50.370 bonds (distance) P-C4' energy: -60.379 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -78.113 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: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1032.742796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.742796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.742796 (E_RNA) where: Base-Base interactions energy: -596.880 where: short stacking energy: -256.786 Base-Backbone interact. energy: 0.140 local terms energy: -292.003313 where: bonds (distance) C4'-P energy: -60.081 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -79.194 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: 325 Temperature: 1.050000 Total energy: -990.795576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.795576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.795576 (E_RNA) where: Base-Base interactions energy: -566.476 where: short stacking energy: -223.173 Base-Backbone interact. energy: -1.898 local terms energy: -278.421374 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -75.454 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: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -925.699854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.699854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.699854 (E_RNA) where: Base-Base interactions energy: -526.760 where: short stacking energy: -234.339 Base-Backbone interact. energy: -0.574 local terms energy: -254.365916 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -67.896 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: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -933.556345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.556345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.356345 (E_RNA) where: Base-Base interactions energy: -540.651 where: short stacking energy: -240.673 Base-Backbone interact. energy: 1.904 local terms energy: -252.609378 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -68.549 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: 325 Temperature: 1.200000 Total energy: -878.792807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.792807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.792807 (E_RNA) where: Base-Base interactions energy: -498.612 where: short stacking energy: -198.486 Base-Backbone interact. energy: -0.319 local terms energy: -235.861434 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -56.408 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: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -826.034647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.034647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.434647 (E_RNA) where: Base-Base interactions energy: -473.627 where: short stacking energy: -192.795 Base-Backbone interact. energy: -0.374 local terms energy: -213.434091 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -44.328 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: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -873.071392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.071392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.871392 (E_RNA) where: Base-Base interactions energy: -509.860 where: short stacking energy: -215.473 Base-Backbone interact. energy: 2.358 local terms energy: -223.368742 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -61.050 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: 325 Temperature: 1.350000 Total energy: -745.754883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.754883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.554883 (E_RNA) where: Base-Base interactions energy: -414.139 where: short stacking energy: -176.747 Base-Backbone interact. energy: -0.532 local terms energy: -197.884210 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -41.567 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: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1026.768238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.768238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.768238 (E_RNA) where: Base-Base interactions energy: -596.685 where: short stacking energy: -243.108 Base-Backbone interact. energy: -1.521 local terms energy: -284.562560 where: bonds (distance) C4'-P energy: -56.349 bonds (distance) P-C4' energy: -60.169 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -75.823 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: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1033.189156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.189156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.989156 (E_RNA) where: Base-Base interactions energy: -613.082 where: short stacking energy: -276.919 Base-Backbone interact. energy: -1.107 local terms energy: -276.800595 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -61.705 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -78.575 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: 326 Temperature: 1.000000 Total energy: -1029.178690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.178690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.978690 (E_RNA) where: Base-Base interactions energy: -599.030 where: short stacking energy: -259.201 Base-Backbone interact. energy: -0.838 local terms energy: -287.110665 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -65.046 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -79.375 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: 326 Temperature: 1.050000 Total energy: -1012.022397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.022397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.022397 (E_RNA) where: Base-Base interactions energy: -592.926 where: short stacking energy: -253.055 Base-Backbone interact. energy: -1.229 local terms energy: -273.867304 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -64.483 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -77.239 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: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -948.176516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.176516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.176516 (E_RNA) where: Base-Base interactions energy: -544.822 where: short stacking energy: -231.677 Base-Backbone interact. energy: 1.144 local terms energy: -260.499058 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -71.730 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: 326 Temperature: 1.150000 Total energy: -909.803161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.803161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.403161 (E_RNA) where: Base-Base interactions energy: -514.581 where: short stacking energy: -223.867 Base-Backbone interact. energy: -1.394 local terms energy: -253.428235 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -61.320 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: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -867.882609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.882609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.682609 (E_RNA) where: Base-Base interactions energy: -495.830 where: short stacking energy: -209.399 Base-Backbone interact. energy: -1.354 local terms energy: -228.498827 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -57.564 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -51.709 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: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -808.314905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.314905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.914905 (E_RNA) where: Base-Base interactions energy: -464.728 where: short stacking energy: -184.582 Base-Backbone interact. energy: 1.379 local terms energy: -204.565639 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -48.746 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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -864.301647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.301647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.101647 (E_RNA) where: Base-Base interactions energy: -509.657 where: short stacking energy: -211.232 Base-Backbone interact. energy: 0.051 local terms energy: -212.496395 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -56.973 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: 326 Temperature: 1.350000 Total energy: -720.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.850389 (E_RNA) where: Base-Base interactions energy: -395.278 where: short stacking energy: -139.971 Base-Backbone interact. energy: 4.303 local terms energy: -197.875862 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1037.327984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.327984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.127984 (E_RNA) where: Base-Base interactions energy: -588.715 where: short stacking energy: -263.004 Base-Backbone interact. energy: -1.200 local terms energy: -305.212881 where: bonds (distance) C4'-P energy: -59.043 bonds (distance) P-C4' energy: -64.654 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -81.268 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: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1043.636886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.636886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.636886 (E_RNA) where: Base-Base interactions energy: -608.687 where: short stacking energy: -262.142 Base-Backbone interact. energy: -1.334 local terms energy: -289.615964 where: bonds (distance) C4'-P energy: -62.826 bonds (distance) P-C4' energy: -59.030 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -76.225 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: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1019.046670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.046670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.846670 (E_RNA) where: Base-Base interactions energy: -603.539 where: short stacking energy: -264.763 Base-Backbone interact. energy: -0.660 local terms energy: -272.647818 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -76.080 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: 327 Temperature: 1.050000 Total energy: -992.472921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.472921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.272921 (E_RNA) where: Base-Base interactions energy: -590.556 where: short stacking energy: -258.809 Base-Backbone interact. energy: -0.335 local terms energy: -259.381940 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -55.291 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -72.731 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: 327 Temperature: 1.100000 Total energy: -936.247273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.247273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.047273 (E_RNA) where: Base-Base interactions energy: -536.304 where: short stacking energy: -221.159 Base-Backbone interact. energy: -0.089 local terms energy: -257.655041 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -61.985 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -65.736 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: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -898.453355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.453355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.253355 (E_RNA) where: Base-Base interactions energy: -527.892 where: short stacking energy: -216.469 Base-Backbone interact. energy: 2.238 local terms energy: -230.598622 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -55.731 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: 327 Temperature: 1.200000 Total energy: -874.004009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.004009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.604009 (E_RNA) where: Base-Base interactions energy: -498.903 where: short stacking energy: -202.361 Base-Backbone interact. energy: -0.200 local terms energy: -234.500552 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -55.690 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: 327 Temperature: 1.250000 Total energy: -883.493740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.493740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.093740 (E_RNA) where: Base-Base interactions energy: -513.519 where: short stacking energy: -218.600 Base-Backbone interact. energy: -1.530 local terms energy: -228.044746 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -67.515 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: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -775.250772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.250772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.650772 (E_RNA) where: Base-Base interactions energy: -426.680 where: short stacking energy: -170.796 Base-Backbone interact. energy: -0.328 local terms energy: -209.642600 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -36.137 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: 327 Temperature: 1.350000 Total energy: -758.525270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.525270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.725270 (E_RNA) where: Base-Base interactions energy: -407.119 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.034 local terms energy: -214.572899 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -51.429 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: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1062.921713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.921713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.721713 (E_RNA) where: Base-Base interactions energy: -642.805 where: short stacking energy: -282.153 Base-Backbone interact. energy: -0.042 local terms energy: -277.874437 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -82.274 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: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1052.039299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.039299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.639299 (E_RNA) where: Base-Base interactions energy: -628.399 where: short stacking energy: -258.594 Base-Backbone interact. energy: -0.273 local terms energy: -282.967866 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -82.191 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: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1018.317053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.317053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.117053 (E_RNA) where: Base-Base interactions energy: -596.899 where: short stacking energy: -251.446 Base-Backbone interact. energy: -0.901 local terms energy: -278.316781 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -71.859 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: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1002.686606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.686606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.486606 (E_RNA) where: Base-Base interactions energy: -597.321 where: short stacking energy: -247.378 Base-Backbone interact. energy: -1.540 local terms energy: -261.625378 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -62.157 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -74.455 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: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -916.198316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.198316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.198316 (E_RNA) where: Base-Base interactions energy: -525.719 where: short stacking energy: -210.043 Base-Backbone interact. energy: -0.894 local terms energy: -245.585338 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -56.603 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: 328 Temperature: 1.150000 Total energy: -887.582937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.582937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.982937 (E_RNA) where: Base-Base interactions energy: -520.165 where: short stacking energy: -216.226 Base-Backbone interact. energy: -1.938 local terms energy: -226.879674 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -50.764 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: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -889.091416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.091416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.691416 (E_RNA) where: Base-Base interactions energy: -500.678 where: short stacking energy: -210.197 Base-Backbone interact. energy: -0.393 local terms energy: -247.620162 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -58.976 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: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -859.855491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.855491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.655491 (E_RNA) where: Base-Base interactions energy: -504.289 where: short stacking energy: -190.120 Base-Backbone interact. energy: 1.093 local terms energy: -214.458947 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -40.954 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: 328 Temperature: 1.300000 Total energy: -780.902578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.902578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.502578 (E_RNA) where: Base-Base interactions energy: -447.135 where: short stacking energy: -180.017 Base-Backbone interact. energy: -0.997 local terms energy: -192.370822 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -39.171 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: 328 Temperature: 1.350000 Total energy: -787.577973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.577973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.377973 (E_RNA) where: Base-Base interactions energy: -411.475 where: short stacking energy: -173.745 Base-Backbone interact. energy: -1.335 local terms energy: -232.567941 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -58.517 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -50.973 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: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1055.547671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.547671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.347671 (E_RNA) where: Base-Base interactions energy: -633.041 where: short stacking energy: -271.251 Base-Backbone interact. energy: 1.133 local terms energy: -281.439853 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -61.626 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -74.376 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: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1051.137765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.137765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.737765 (E_RNA) where: Base-Base interactions energy: -631.432 where: short stacking energy: -269.429 Base-Backbone interact. energy: -0.295 local terms energy: -279.010973 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -82.332 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: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1012.391143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.391143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.391143 (E_RNA) where: Base-Base interactions energy: -580.951 where: short stacking energy: -255.795 Base-Backbone interact. energy: -2.320 local terms energy: -285.120370 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -55.725 flat angles C4'-P-C4' energy: -60.656 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -70.022 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: 329 Temperature: 1.050000 Total energy: -999.090871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.090871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.090871 (E_RNA) where: Base-Base interactions energy: -597.995 where: short stacking energy: -248.608 Base-Backbone interact. energy: -0.069 local terms energy: -257.026460 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -79.361 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: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -938.238225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.238225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.838225 (E_RNA) where: Base-Base interactions energy: -543.583 where: short stacking energy: -212.852 Base-Backbone interact. energy: -0.267 local terms energy: -253.988703 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -64.201 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: 329 Temperature: 1.150000 Total energy: -888.479187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.479187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.879188 (E_RNA) where: Base-Base interactions energy: -503.260 where: short stacking energy: -199.875 Base-Backbone interact. energy: -0.705 local terms energy: -245.914279 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -65.341 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: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -922.450037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.450037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.850037 (E_RNA) where: Base-Base interactions energy: -529.609 where: short stacking energy: -220.527 Base-Backbone interact. energy: -0.849 local terms energy: -253.392289 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -52.693 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -65.086 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: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -818.241589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.241589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.841589 (E_RNA) where: Base-Base interactions energy: -474.754 where: short stacking energy: -182.041 Base-Backbone interact. energy: 2.975 local terms energy: -206.062325 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -44.680 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: 329 Temperature: 1.300000 Total energy: -790.639195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.639195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.839195 (E_RNA) where: Base-Base interactions energy: -438.607 where: short stacking energy: -173.113 Base-Backbone interact. energy: -1.296 local terms energy: -213.936385 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -35.154 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: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -737.474738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.474738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.874738 (E_RNA) where: Base-Base interactions energy: -412.617 where: short stacking energy: -166.936 Base-Backbone interact. energy: 3.153 local terms energy: -207.410164 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -38.904 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: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1049.411684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.411684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.411684 (E_RNA) where: Base-Base interactions energy: -617.939 where: short stacking energy: -264.755 Base-Backbone interact. energy: 4.553 local terms energy: -292.025673 where: bonds (distance) C4'-P energy: -60.178 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -59.526 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -77.489 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: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1046.462768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.462768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.462768 (E_RNA) where: Base-Base interactions energy: -629.221 where: short stacking energy: -263.974 Base-Backbone interact. energy: -2.000 local terms energy: -271.241921 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -60.390 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -77.866 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: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1010.519205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.519205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.519205 (E_RNA) where: Base-Base interactions energy: -587.487 where: short stacking energy: -250.103 Base-Backbone interact. energy: -1.909 local terms energy: -277.123307 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -84.409 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: 330 Temperature: 1.050000 Total energy: -966.738286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.738286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.138286 (E_RNA) where: Base-Base interactions energy: -572.799 where: short stacking energy: -240.859 Base-Backbone interact. energy: -0.577 local terms energy: -254.762593 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -71.657 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: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -954.124386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.124386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.124386 (E_RNA) where: Base-Base interactions energy: -582.462 where: short stacking energy: -223.588 Base-Backbone interact. energy: 1.195 local terms energy: -228.857392 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -62.364 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: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -882.245863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.245863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.045863 (E_RNA) where: Base-Base interactions energy: -503.181 where: short stacking energy: -210.553 Base-Backbone interact. energy: -1.702 local terms energy: -235.162024 where: bonds (distance) C4'-P energy: -52.292 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -53.056 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: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -887.776946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.776946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.176946 (E_RNA) where: Base-Base interactions energy: -517.561 where: short stacking energy: -222.865 Base-Backbone interact. energy: -0.507 local terms energy: -231.108919 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -60.222 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: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -860.299499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.299499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.899499 (E_RNA) where: Base-Base interactions energy: -485.958 where: short stacking energy: -194.691 Base-Backbone interact. energy: -0.123 local terms energy: -233.818240 where: bonds (distance) C4'-P energy: -54.492 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -49.886 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: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -830.764638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.764638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.164638 (E_RNA) where: Base-Base interactions energy: -478.117 where: short stacking energy: -188.362 Base-Backbone interact. energy: -0.389 local terms energy: -213.659412 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -57.590 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: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -750.843830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.843830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.443830 (E_RNA) where: Base-Base interactions energy: -398.851 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.331 local terms energy: -220.261371 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -43.771 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: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1034.302333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.302333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.302333 (E_RNA) where: Base-Base interactions energy: -609.830 where: short stacking energy: -240.820 Base-Backbone interact. energy: 1.156 local terms energy: -281.628703 where: bonds (distance) C4'-P energy: -62.238 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -58.220 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -67.313 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: 331 Temperature: 0.950000 Total energy: -1039.997677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.997677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.597677 (E_RNA) where: Base-Base interactions energy: -603.826 where: short stacking energy: -256.261 Base-Backbone interact. energy: -1.039 local terms energy: -294.732821 where: bonds (distance) C4'-P energy: -55.110 bonds (distance) P-C4' energy: -59.684 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -75.205 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: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1018.901703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.901703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.901703 (E_RNA) where: Base-Base interactions energy: -599.139 where: short stacking energy: -245.066 Base-Backbone interact. energy: -0.930 local terms energy: -274.832157 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -64.778 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -69.281 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: 331 Temperature: 1.050000 Total energy: -966.055683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.055683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.655683 (E_RNA) where: Base-Base interactions energy: -556.940 where: short stacking energy: -229.266 Base-Backbone interact. energy: -0.374 local terms energy: -268.342010 where: bonds (distance) C4'-P energy: -53.392 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -70.673 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: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -953.015800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.015800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.815800 (E_RNA) where: Base-Base interactions energy: -549.169 where: short stacking energy: -229.384 Base-Backbone interact. energy: 0.361 local terms energy: -262.007999 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -76.435 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: 331 Temperature: 1.150000 Total energy: -917.696489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.696489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.496489 (E_RNA) where: Base-Base interactions energy: -529.230 where: short stacking energy: -233.897 Base-Backbone interact. energy: 0.666 local terms energy: -246.932571 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -63.757 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: 331 Temperature: 1.200000 Total energy: -880.031777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.031777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.831777 (E_RNA) where: Base-Base interactions energy: -504.216 where: short stacking energy: -215.656 Base-Backbone interact. energy: -0.287 local terms energy: -233.328915 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -56.807 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: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -876.355250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.355250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.355250 (E_RNA) where: Base-Base interactions energy: -505.187 where: short stacking energy: -199.940 Base-Backbone interact. energy: 1.566 local terms energy: -228.734831 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -51.274 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: 331 Temperature: 1.300000 Total energy: -839.903116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.903116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.303116 (E_RNA) where: Base-Base interactions energy: -471.299 where: short stacking energy: -185.469 Base-Backbone interact. energy: 0.228 local terms energy: -230.232749 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -61.535 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: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -756.700356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.700356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.300356 (E_RNA) where: Base-Base interactions energy: -426.897 where: short stacking energy: -180.037 Base-Backbone interact. energy: 3.464 local terms energy: -192.867940 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -38.866 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: 332 Temperature: 0.900000 Total energy: -1047.178665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.178665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.178665 (E_RNA) where: Base-Base interactions energy: -623.915 where: short stacking energy: -274.427 Base-Backbone interact. energy: -0.158 local terms energy: -279.105272 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -64.878 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -77.365 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: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1038.813547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.813547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.413547 (E_RNA) where: Base-Base interactions energy: -609.727 where: short stacking energy: -260.332 Base-Backbone interact. energy: -0.858 local terms energy: -287.828984 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -58.880 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -80.949 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: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1033.698512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.698512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.498512 (E_RNA) where: Base-Base interactions energy: -619.821 where: short stacking energy: -251.914 Base-Backbone interact. energy: -0.529 local terms energy: -271.148083 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -65.701 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -72.429 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: 332 Temperature: 1.050000 Total energy: -978.191321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.191321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.991321 (E_RNA) where: Base-Base interactions energy: -579.975 where: short stacking energy: -244.318 Base-Backbone interact. energy: -0.779 local terms energy: -255.237443 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -67.089 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: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -944.642661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.642661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.242661 (E_RNA) where: Base-Base interactions energy: -528.878 where: short stacking energy: -225.233 Base-Backbone interact. energy: 1.779 local terms energy: -277.144096 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -60.531 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -72.309 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: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -906.468777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.468777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.668777 (E_RNA) where: Base-Base interactions energy: -528.146 where: short stacking energy: -204.768 Base-Backbone interact. energy: -0.418 local terms energy: -241.104573 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -55.912 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: 332 Temperature: 1.200000 Total energy: -862.986593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.986593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.586593 (E_RNA) where: Base-Base interactions energy: -513.594 where: short stacking energy: -194.577 Base-Backbone interact. energy: -0.107 local terms energy: -208.886169 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -43.958 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: 332 Temperature: 1.250000 Total energy: -864.550196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.550196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.150196 (E_RNA) where: Base-Base interactions energy: -494.398 where: short stacking energy: -192.969 Base-Backbone interact. energy: 2.410 local terms energy: -232.161461 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -46.764 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: 332 Temperature: 1.300000 Total energy: -820.214172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.214172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.214172 (E_RNA) where: Base-Base interactions energy: -470.950 where: short stacking energy: -187.704 Base-Backbone interact. energy: -0.343 local terms energy: -204.920781 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -42.447 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: 332 Temperature: 1.350000 Total energy: -768.956835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.956835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.756835 (E_RNA) where: Base-Base interactions energy: -451.792 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.511 local terms energy: -174.454329 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -44.360 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: 333 Temperature: 0.900000 Total energy: -1059.146828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.146828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.946828 (E_RNA) where: Base-Base interactions energy: -627.912 where: short stacking energy: -263.040 Base-Backbone interact. energy: 0.733 local terms energy: -289.767464 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -59.943 flat angles C4'-P-C4' energy: -59.054 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -79.691 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: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1036.244348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.244348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.244348 (E_RNA) where: Base-Base interactions energy: -611.663 where: short stacking energy: -264.126 Base-Backbone interact. energy: -0.080 local terms energy: -280.501871 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -83.048 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: 333 Temperature: 1.000000 Total energy: -1035.247937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.247937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.047937 (E_RNA) where: Base-Base interactions energy: -623.688 where: short stacking energy: -271.142 Base-Backbone interact. energy: 0.316 local terms energy: -269.675904 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -80.496 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: 333 Temperature: 1.050000 Total energy: -1000.492086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.492086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.292086 (E_RNA) where: Base-Base interactions energy: -598.194 where: short stacking energy: -248.966 Base-Backbone interact. energy: -0.077 local terms energy: -260.021641 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -59.143 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -68.867 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: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -972.779460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.779460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.179460 (E_RNA) where: Base-Base interactions energy: -573.693 where: short stacking energy: -226.166 Base-Backbone interact. energy: 0.273 local terms energy: -260.760166 where: bonds (distance) C4'-P energy: -57.152 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -64.864 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: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -905.722077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.722077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.522077 (E_RNA) where: Base-Base interactions energy: -515.554 where: short stacking energy: -224.298 Base-Backbone interact. energy: -5.626 local terms energy: -242.342480 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -65.271 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: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -893.215788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.215788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.815788 (E_RNA) where: Base-Base interactions energy: -514.428 where: short stacking energy: -217.404 Base-Backbone interact. energy: -1.294 local terms energy: -237.092968 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -67.202 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: 333 Temperature: 1.250000 Total energy: -846.390455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.390455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.190455 (E_RNA) where: Base-Base interactions energy: -467.495 where: short stacking energy: -186.215 Base-Backbone interact. energy: 0.322 local terms energy: -237.016788 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -42.881 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: 333 Temperature: 1.300000 Total energy: -811.514170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.514170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.514170 (E_RNA) where: Base-Base interactions energy: -450.821 where: short stacking energy: -185.321 Base-Backbone interact. energy: 1.905 local terms energy: -218.598694 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -49.803 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: 333 Temperature: 1.350000 Total energy: -785.302992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.302992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.702992 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -176.569 Base-Backbone interact. energy: -0.786 local terms energy: -214.283082 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -50.327 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: 334 Temperature: 0.900000 Total energy: -1044.366760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.366760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.766760 (E_RNA) where: Base-Base interactions energy: -620.100 where: short stacking energy: -257.856 Base-Backbone interact. energy: -1.714 local terms energy: -283.952548 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -75.898 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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1047.754535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.754535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.354535 (E_RNA) where: Base-Base interactions energy: -617.402 where: short stacking energy: -276.079 Base-Backbone interact. energy: -0.034 local terms energy: -289.918921 where: bonds (distance) C4'-P energy: -55.789 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -42.216 tors. eta vs tors. theta energy: -77.932 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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1038.139879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.139879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.739879 (E_RNA) where: Base-Base interactions energy: -618.039 where: short stacking energy: -268.234 Base-Backbone interact. energy: 0.083 local terms energy: -279.783587 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -64.199 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -81.451 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: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -987.197266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.197266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.997266 (E_RNA) where: Base-Base interactions energy: -567.626 where: short stacking energy: -257.918 Base-Backbone interact. energy: 4.598 local terms energy: -281.969343 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -63.888 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -75.156 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: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -912.858284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.858284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.658284 (E_RNA) where: Base-Base interactions energy: -518.929 where: short stacking energy: -223.203 Base-Backbone interact. energy: -1.838 local terms energy: -249.891108 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -61.109 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: 334 Temperature: 1.150000 Total energy: -958.287161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.287161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.087161 (E_RNA) where: Base-Base interactions energy: -550.054 where: short stacking energy: -245.175 Base-Backbone interact. energy: -1.275 local terms energy: -264.758243 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -78.842 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: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -898.957687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.957687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.957687 (E_RNA) where: Base-Base interactions energy: -522.156 where: short stacking energy: -231.414 Base-Backbone interact. energy: -0.894 local terms energy: -231.907570 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -69.313 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: 334 Temperature: 1.250000 Total energy: -827.007319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.007319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.807319 (E_RNA) where: Base-Base interactions energy: -474.769 where: short stacking energy: -191.930 Base-Backbone interact. energy: -0.953 local terms energy: -209.085017 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -48.630 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: 334 Temperature: 1.300000 Total energy: -774.989407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.989407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.789407 (E_RNA) where: Base-Base interactions energy: -422.150 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.473 local terms energy: -210.166320 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -51.018 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: 334 Temperature: 1.350000 Total energy: -775.561788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.561788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.561788 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -183.997 Base-Backbone interact. energy: -0.568 local terms energy: -201.389357 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -52.866 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: 335 Temperature: 0.900000 Total energy: -1048.355136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.355136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.155136 (E_RNA) where: Base-Base interactions energy: -616.685 where: short stacking energy: -282.550 Base-Backbone interact. energy: -0.068 local terms energy: -289.402837 where: bonds (distance) C4'-P energy: -53.266 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -40.033 tors. eta vs tors. theta energy: -85.053 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: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1068.777103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.777103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.777103 (E_RNA) where: Base-Base interactions energy: -634.219 where: short stacking energy: -272.226 Base-Backbone interact. energy: -0.331 local terms energy: -290.228022 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -61.241 flat angles P-C4'-P energy: -45.030 tors. eta vs tors. theta energy: -75.967 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: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1029.998294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.998294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.798294 (E_RNA) where: Base-Base interactions energy: -610.587 where: short stacking energy: -249.881 Base-Backbone interact. energy: -0.740 local terms energy: -276.471393 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -77.326 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: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -984.923958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.923958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.723958 (E_RNA) where: Base-Base interactions energy: -577.966 where: short stacking energy: -249.334 Base-Backbone interact. energy: -1.521 local terms energy: -263.236875 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -78.228 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: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -924.080242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.080242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.080242 (E_RNA) where: Base-Base interactions energy: -528.529 where: short stacking energy: -224.930 Base-Backbone interact. energy: -1.890 local terms energy: -249.661150 where: bonds (distance) C4'-P energy: -54.384 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -65.950 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: 335 Temperature: 1.150000 Total energy: -942.429706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.429706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.429706 (E_RNA) where: Base-Base interactions energy: -546.836 where: short stacking energy: -231.705 Base-Backbone interact. energy: -0.963 local terms energy: -250.630407 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -67.744 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: 335 Temperature: 1.200000 Total energy: -881.550268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.550268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.350268 (E_RNA) where: Base-Base interactions energy: -487.724 where: short stacking energy: -220.248 Base-Backbone interact. energy: -0.548 local terms energy: -251.078590 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -62.323 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: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -812.760445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.760445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.960445 (E_RNA) where: Base-Base interactions energy: -473.862 where: short stacking energy: -169.964 Base-Backbone interact. energy: 1.680 local terms energy: -203.778691 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -37.200 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: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -795.581181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.581181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.981181 (E_RNA) where: Base-Base interactions energy: -431.346 where: short stacking energy: -171.715 Base-Backbone interact. energy: -0.851 local terms energy: -224.784053 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -45.621 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: 335 Temperature: 1.350000 Total energy: -771.727679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.727679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.127679 (E_RNA) where: Base-Base interactions energy: -423.540 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.223 local terms energy: -209.365416 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -45.223 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: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1063.252850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.252850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.652850 (E_RNA) where: Base-Base interactions energy: -632.366 where: short stacking energy: -268.311 Base-Backbone interact. energy: 0.086 local terms energy: -292.372291 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -61.873 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -87.112 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: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1049.413209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.413209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.213209 (E_RNA) where: Base-Base interactions energy: -624.826 where: short stacking energy: -267.112 Base-Backbone interact. energy: 0.227 local terms energy: -282.614393 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -57.166 flat angles P-C4'-P energy: -43.402 tors. eta vs tors. theta energy: -77.652 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: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1010.349221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.349221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.349221 (E_RNA) where: Base-Base interactions energy: -582.429 where: short stacking energy: -241.865 Base-Backbone interact. energy: -0.511 local terms energy: -283.410085 where: bonds (distance) C4'-P energy: -56.122 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -63.871 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -71.647 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: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -995.321976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.321976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.121976 (E_RNA) where: Base-Base interactions energy: -582.404 where: short stacking energy: -260.175 Base-Backbone interact. energy: 0.865 local terms energy: -271.582358 where: bonds (distance) C4'-P energy: -57.210 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -74.826 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: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -956.742907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.742907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.342907 (E_RNA) where: Base-Base interactions energy: -561.689 where: short stacking energy: -213.677 Base-Backbone interact. energy: -0.101 local terms energy: -254.553464 where: bonds (distance) C4'-P energy: -55.103 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -61.654 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: 336 Temperature: 1.150000 Total energy: -947.592584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.592584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.192584 (E_RNA) where: Base-Base interactions energy: -555.969 where: short stacking energy: -223.627 Base-Backbone interact. energy: -0.969 local terms energy: -250.255394 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -71.694 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: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -795.354731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.354731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.754731 (E_RNA) where: Base-Base interactions energy: -442.694 where: short stacking energy: -188.185 Base-Backbone interact. energy: -0.638 local terms energy: -213.421821 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -838.951741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.951741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.151741 (E_RNA) where: Base-Base interactions energy: -461.666 where: short stacking energy: -181.434 Base-Backbone interact. energy: -0.932 local terms energy: -248.553470 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -58.394 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: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -804.253033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.253033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.453033 (E_RNA) where: Base-Base interactions energy: -457.004 where: short stacking energy: -203.130 Base-Backbone interact. energy: -0.016 local terms energy: -210.432999 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -45.265 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: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -760.559430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.559430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.959430 (E_RNA) where: Base-Base interactions energy: -420.706 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.656 local terms energy: -200.597440 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -37.058 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: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1066.932631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.932631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.732631 (E_RNA) where: Base-Base interactions energy: -629.252 where: short stacking energy: -271.719 Base-Backbone interact. energy: 0.094 local terms energy: -295.574786 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -63.813 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -80.522 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: 337 Temperature: 0.950000 Total energy: -1024.963886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.963886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.963886 (E_RNA) where: Base-Base interactions energy: -605.485 where: short stacking energy: -257.201 Base-Backbone interact. energy: -0.715 local terms energy: -274.763714 where: bonds (distance) C4'-P energy: -55.132 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -61.076 flat angles P-C4'-P energy: -44.586 tors. eta vs tors. theta energy: -70.232 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: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -993.816541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.816541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.616541 (E_RNA) where: Base-Base interactions energy: -578.023 where: short stacking energy: -245.068 Base-Backbone interact. energy: -1.022 local terms energy: -272.571887 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -85.941 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: 337 Temperature: 1.050000 Total energy: -1014.008791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.008791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.008791 (E_RNA) where: Base-Base interactions energy: -599.370 where: short stacking energy: -252.488 Base-Backbone interact. energy: 0.050 local terms energy: -270.689083 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -58.602 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -73.625 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: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -990.959579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.959579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.959579 (E_RNA) where: Base-Base interactions energy: -580.993 where: short stacking energy: -252.188 Base-Backbone interact. energy: -0.199 local terms energy: -265.767425 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -77.409 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: 337 Temperature: 1.150000 Total energy: -838.066846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.066846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.266846 (E_RNA) where: Base-Base interactions energy: -448.542 where: short stacking energy: -180.979 Base-Backbone interact. energy: -2.410 local terms energy: -250.314713 where: bonds (distance) C4'-P energy: -52.307 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -54.829 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: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -932.053810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.053810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.053810 (E_RNA) where: Base-Base interactions energy: -545.438 where: short stacking energy: -227.019 Base-Backbone interact. energy: -1.186 local terms energy: -241.429899 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -57.662 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -64.263 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: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -856.674305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.674305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.074305 (E_RNA) where: Base-Base interactions energy: -495.867 where: short stacking energy: -216.036 Base-Backbone interact. energy: -0.683 local terms energy: -221.524325 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -55.601 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: 337 Temperature: 1.300000 Total energy: -817.009179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.009179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.609179 (E_RNA) where: Base-Base interactions energy: -456.255 where: short stacking energy: -197.391 Base-Backbone interact. energy: -1.016 local terms energy: -219.338721 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -39.129 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: 337 Temperature: 1.350000 Total energy: -803.513420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.513420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.113420 (E_RNA) where: Base-Base interactions energy: -449.243 where: short stacking energy: -179.804 Base-Backbone interact. energy: -0.638 local terms energy: -213.232461 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.223 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: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1069.777897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.777897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.777897 (E_RNA) where: Base-Base interactions energy: -643.440 where: short stacking energy: -278.361 Base-Backbone interact. energy: 3.338 local terms energy: -285.675950 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -56.946 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -80.687 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: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1026.786505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.786505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.386505 (E_RNA) where: Base-Base interactions energy: -598.935 where: short stacking energy: -274.079 Base-Backbone interact. energy: -1.297 local terms energy: -286.154725 where: bonds (distance) C4'-P energy: -59.326 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -81.730 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: 338 Temperature: 1.000000 Total energy: -1017.466394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.466394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.866394 (E_RNA) where: Base-Base interactions energy: -598.355 where: short stacking energy: -253.462 Base-Backbone interact. energy: -0.559 local terms energy: -279.953072 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -63.274 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -74.918 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -994.807913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.807913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.407913 (E_RNA) where: Base-Base interactions energy: -596.509 where: short stacking energy: -231.173 Base-Backbone interact. energy: -0.775 local terms energy: -257.123629 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -74.143 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: 338 Temperature: 1.100000 Total energy: -983.380256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.380256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.180256 (E_RNA) where: Base-Base interactions energy: -565.518 where: short stacking energy: -229.944 Base-Backbone interact. energy: -0.301 local terms energy: -275.361964 where: bonds (distance) C4'-P energy: -58.206 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -60.069 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -73.699 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: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -869.894533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.894533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.294533 (E_RNA) where: Base-Base interactions energy: -486.000 where: short stacking energy: -215.873 Base-Backbone interact. energy: 0.950 local terms energy: -246.245291 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -60.654 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: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -868.286028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.286028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.086028 (E_RNA) where: Base-Base interactions energy: -495.102 where: short stacking energy: -212.175 Base-Backbone interact. energy: -0.874 local terms energy: -230.110845 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -57.897 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: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -883.159248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.159248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.559248 (E_RNA) where: Base-Base interactions energy: -499.387 where: short stacking energy: -186.579 Base-Backbone interact. energy: 0.251 local terms energy: -245.422537 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -58.565 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: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -808.502201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.502201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.502201 (E_RNA) where: Base-Base interactions energy: -463.459 where: short stacking energy: -195.883 Base-Backbone interact. energy: 3.804 local terms energy: -204.846789 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -56.679 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: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -750.479582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.479582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.479582 (E_RNA) where: Base-Base interactions energy: -416.612 where: short stacking energy: -156.188 Base-Backbone interact. energy: -3.480 local terms energy: -186.388140 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -34.954 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: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1078.325115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.325115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.125115 (E_RNA) where: Base-Base interactions energy: -639.519 where: short stacking energy: -276.658 Base-Backbone interact. energy: -0.217 local terms energy: -296.389014 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -86.747 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: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1031.745831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.745831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.545831 (E_RNA) where: Base-Base interactions energy: -603.606 where: short stacking energy: -256.188 Base-Backbone interact. energy: 0.038 local terms energy: -285.976917 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -64.698 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -78.953 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1000.503130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.503130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.503130 (E_RNA) where: Base-Base interactions energy: -572.166 where: short stacking energy: -232.526 Base-Backbone interact. energy: -0.314 local terms energy: -284.023415 where: bonds (distance) C4'-P energy: -58.878 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -62.124 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -74.965 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: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -975.314572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.314572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.114572 (E_RNA) where: Base-Base interactions energy: -578.231 where: short stacking energy: -232.931 Base-Backbone interact. energy: -1.993 local terms energy: -252.889875 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -72.080 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: 339 Temperature: 1.100000 Total energy: -950.754540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.754540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.554540 (E_RNA) where: Base-Base interactions energy: -577.119 where: short stacking energy: -241.033 Base-Backbone interact. energy: -0.838 local terms energy: -230.597928 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -55.475 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -70.280 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: 339 Temperature: 1.150000 Total energy: -854.217933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.217933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.017933 (E_RNA) where: Base-Base interactions energy: -482.967 where: short stacking energy: -205.928 Base-Backbone interact. energy: -0.888 local terms energy: -228.163204 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -49.031 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: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -829.151209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.151209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.951209 (E_RNA) where: Base-Base interactions energy: -451.537 where: short stacking energy: -187.221 Base-Backbone interact. energy: -0.546 local terms energy: -234.868534 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -38.044 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: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -852.902087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.902087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.502087 (E_RNA) where: Base-Base interactions energy: -482.952 where: short stacking energy: -194.818 Base-Backbone interact. energy: 2.899 local terms energy: -232.449522 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -54.671 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -51.020 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: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -808.531869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.531869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.131869 (E_RNA) where: Base-Base interactions energy: -434.417 where: short stacking energy: -176.199 Base-Backbone interact. energy: -1.442 local terms energy: -232.272878 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -52.564 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: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -743.352516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.352516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.552516 (E_RNA) where: Base-Base interactions energy: -422.584 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.807 local terms energy: -183.162022 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -35.959 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: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1081.672764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.672764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.272764 (E_RNA) where: Base-Base interactions energy: -643.412 where: short stacking energy: -284.696 Base-Backbone interact. energy: -1.395 local terms energy: -296.465580 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -56.816 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -42.366 tors. eta vs tors. theta energy: -85.933 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: 340 Temperature: 0.950000 Total energy: -1035.594199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.594199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.194199 (E_RNA) where: Base-Base interactions energy: -601.294 where: short stacking energy: -255.862 Base-Backbone interact. energy: -0.729 local terms energy: -293.170983 where: bonds (distance) C4'-P energy: -57.055 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -79.272 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: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1009.308387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.308387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.308387 (E_RNA) where: Base-Base interactions energy: -589.775 where: short stacking energy: -260.752 Base-Backbone interact. energy: 0.474 local terms energy: -276.007638 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -57.044 flat angles C4'-P-C4' energy: -57.167 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -75.632 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: 340 Temperature: 1.050000 Total energy: -1008.861283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.861283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.661283 (E_RNA) where: Base-Base interactions energy: -590.147 where: short stacking energy: -230.355 Base-Backbone interact. energy: -0.734 local terms energy: -275.779900 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -60.035 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -72.393 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: 340 Temperature: 1.100000 Total energy: -959.943930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.943930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.943930 (E_RNA) where: Base-Base interactions energy: -571.286 where: short stacking energy: -240.859 Base-Backbone interact. energy: -0.119 local terms energy: -244.539150 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -64.063 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: 340 Temperature: 1.150000 Total energy: -875.392357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.392357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.592357 (E_RNA) where: Base-Base interactions energy: -499.756 where: short stacking energy: -221.523 Base-Backbone interact. energy: 0.576 local terms energy: -239.412308 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -59.984 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: 340 Temperature: 1.200000 Total energy: -875.994282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.994282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.794282 (E_RNA) where: Base-Base interactions energy: -518.803 where: short stacking energy: -201.988 Base-Backbone interact. energy: -1.582 local terms energy: -213.409099 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -54.811 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: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -815.067954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.067954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.667954 (E_RNA) where: Base-Base interactions energy: -461.049 where: short stacking energy: -183.017 Base-Backbone interact. energy: -1.440 local terms energy: -212.178922 where: bonds (distance) C4'-P energy: -57.565 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -46.714 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: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -783.345070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.345070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.345070 (E_RNA) where: Base-Base interactions energy: -432.691 where: short stacking energy: -176.197 Base-Backbone interact. energy: 2.059 local terms energy: -208.713446 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -42.337 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: 340 Temperature: 1.350000 Total energy: -738.680899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.680899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.280899 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -166.452 Base-Backbone interact. energy: -1.596 local terms energy: -178.210034 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -36.306 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: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1070.267912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.267912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.267912 (E_RNA) where: Base-Base interactions energy: -627.111 where: short stacking energy: -277.748 Base-Backbone interact. energy: 0.058 local terms energy: -299.215004 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -57.637 flat angles C4'-P-C4' energy: -67.122 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -80.340 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: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1036.309211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.309211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.109211 (E_RNA) where: Base-Base interactions energy: -609.113 where: short stacking energy: -257.461 Base-Backbone interact. energy: -0.999 local terms energy: -283.997104 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -61.390 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -82.308 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: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1006.765245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.765245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.565245 (E_RNA) where: Base-Base interactions energy: -602.006 where: short stacking energy: -263.795 Base-Backbone interact. energy: -0.609 local terms energy: -261.950281 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -57.816 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -74.781 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: 341 Temperature: 1.050000 Total energy: -950.345685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.345685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.345685 (E_RNA) where: Base-Base interactions energy: -554.767 where: short stacking energy: -237.386 Base-Backbone interact. energy: -0.867 local terms energy: -250.712236 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -66.413 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: 341 Temperature: 1.100000 Total energy: -964.618620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.618620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.218620 (E_RNA) where: Base-Base interactions energy: -573.152 where: short stacking energy: -230.952 Base-Backbone interact. energy: -1.056 local terms energy: -250.011048 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -69.043 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: 341 Temperature: 1.150000 Total energy: -918.457365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.457365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.857365 (E_RNA) where: Base-Base interactions energy: -543.386 where: short stacking energy: -206.358 Base-Backbone interact. energy: -1.505 local terms energy: -234.966589 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -53.356 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -54.861 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: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -867.257030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.257030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.257030 (E_RNA) where: Base-Base interactions energy: -488.302 where: short stacking energy: -200.756 Base-Backbone interact. energy: 0.906 local terms energy: -235.860830 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -60.484 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: 341 Temperature: 1.250000 Total energy: -835.712202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.712202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.512202 (E_RNA) where: Base-Base interactions energy: -483.823 where: short stacking energy: -189.655 Base-Backbone interact. energy: -1.851 local terms energy: -207.837425 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -41.708 tors. eta vs tors. theta energy: -37.034 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: 341 Temperature: 1.300000 Total energy: -819.276633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.276633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.676633 (E_RNA) where: Base-Base interactions energy: -466.180 where: short stacking energy: -208.083 Base-Backbone interact. energy: 2.199 local terms energy: -216.695408 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -55.237 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: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -738.959723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.959723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.559723 (E_RNA) where: Base-Base interactions energy: -398.479 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.696 local terms energy: -199.384270 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -41.683 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: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1079.663745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.663745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.263745 (E_RNA) where: Base-Base interactions energy: -646.701 where: short stacking energy: -285.711 Base-Backbone interact. energy: -0.288 local terms energy: -292.274437 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -65.260 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -82.209 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: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1047.619991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.619991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.619991 (E_RNA) where: Base-Base interactions energy: -612.388 where: short stacking energy: -260.354 Base-Backbone interact. energy: -1.169 local terms energy: -290.063208 where: bonds (distance) C4'-P energy: -59.929 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -61.978 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -75.421 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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1000.858944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.858944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.258944 (E_RNA) where: Base-Base interactions energy: -581.939 where: short stacking energy: -251.147 Base-Backbone interact. energy: -1.097 local terms energy: -279.222652 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -59.262 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -72.846 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: 342 Temperature: 1.050000 Total energy: -951.699174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.699174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.699174 (E_RNA) where: Base-Base interactions energy: -553.356 where: short stacking energy: -243.125 Base-Backbone interact. energy: 1.507 local terms energy: -255.850458 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -72.548 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: 342 Temperature: 1.100000 Total energy: -976.984902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.984902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.384902 (E_RNA) where: Base-Base interactions energy: -583.456 where: short stacking energy: -238.406 Base-Backbone interact. energy: -1.320 local terms energy: -253.608314 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -65.367 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: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -891.807578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.807578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.607578 (E_RNA) where: Base-Base interactions energy: -495.891 where: short stacking energy: -212.101 Base-Backbone interact. energy: -1.060 local terms energy: -252.656806 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -64.536 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: 342 Temperature: 1.200000 Total energy: -819.205886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.205886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.005886 (E_RNA) where: Base-Base interactions energy: -461.455 where: short stacking energy: -201.517 Base-Backbone interact. energy: -0.354 local terms energy: -215.197690 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -48.594 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: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -846.495408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.495408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.895408 (E_RNA) where: Base-Base interactions energy: -492.478 where: short stacking energy: -203.911 Base-Backbone interact. energy: -0.330 local terms energy: -215.086616 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -52.288 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: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -804.222659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.222659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.622659 (E_RNA) where: Base-Base interactions energy: -432.628 where: short stacking energy: -186.334 Base-Backbone interact. energy: -1.026 local terms energy: -231.969116 where: bonds (distance) C4'-P energy: -52.355 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -48.480 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: 342 Temperature: 1.350000 Total energy: -764.964649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.964649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.564649 (E_RNA) where: Base-Base interactions energy: -409.685 where: short stacking energy: -164.674 Base-Backbone interact. energy: 1.444 local terms energy: -216.323512 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -43.389 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: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1074.315658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.315658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.315658 (E_RNA) where: Base-Base interactions energy: -632.121 where: short stacking energy: -275.452 Base-Backbone interact. energy: -1.202 local terms energy: -296.993338 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -62.459 flat angles C4'-P-C4' energy: -59.064 flat angles P-C4'-P energy: -49.059 tors. eta vs tors. theta energy: -78.315 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: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1046.524971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.524971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.524971 (E_RNA) where: Base-Base interactions energy: -627.767 where: short stacking energy: -252.228 Base-Backbone interact. energy: 0.221 local terms energy: -274.978739 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -75.291 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: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -996.396901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.396901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.396901 (E_RNA) where: Base-Base interactions energy: -584.435 where: short stacking energy: -252.750 Base-Backbone interact. energy: -1.401 local terms energy: -266.561496 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -58.808 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -68.072 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: 343 Temperature: 1.050000 Total energy: -984.366912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.366912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.166912 (E_RNA) where: Base-Base interactions energy: -570.867 where: short stacking energy: -227.828 Base-Backbone interact. energy: -1.079 local terms energy: -270.220067 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -59.892 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -68.030 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: 343 Temperature: 1.100000 Total energy: -961.316688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.316688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.116688 (E_RNA) where: Base-Base interactions energy: -542.911 where: short stacking energy: -225.309 Base-Backbone interact. energy: -1.306 local terms energy: -274.899441 where: bonds (distance) C4'-P energy: -56.220 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -64.188 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: 343 Temperature: 1.150000 Total energy: -906.520651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.520651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.320651 (E_RNA) where: Base-Base interactions energy: -531.079 where: short stacking energy: -213.827 Base-Backbone interact. energy: -0.779 local terms energy: -232.463535 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -57.330 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: 343 Temperature: 1.200000 Total energy: -825.418584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.418584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.218584 (E_RNA) where: Base-Base interactions energy: -458.179 where: short stacking energy: -181.791 Base-Backbone interact. energy: -1.180 local terms energy: -223.859562 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -41.311 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: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -860.965816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.965816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.365816 (E_RNA) where: Base-Base interactions energy: -491.858 where: short stacking energy: -205.724 Base-Backbone interact. energy: -0.542 local terms energy: -229.966185 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -58.321 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: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -806.868164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.868164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.468164 (E_RNA) where: Base-Base interactions energy: -448.725 where: short stacking energy: -191.093 Base-Backbone interact. energy: 0.328 local terms energy: -218.071142 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -47.736 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: 343 Temperature: 1.350000 Total energy: -757.068328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.068328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.468328 (E_RNA) where: Base-Base interactions energy: -397.146 where: short stacking energy: -166.977 Base-Backbone interact. energy: 0.318 local terms energy: -221.640216 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -41.748 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: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1077.623803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.623803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.623803 (E_RNA) where: Base-Base interactions energy: -636.382 where: short stacking energy: -243.026 Base-Backbone interact. energy: -0.953 local terms energy: -296.289116 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -59.339 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -45.075 tors. eta vs tors. theta energy: -80.607 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: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1049.172793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.172793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.972793 (E_RNA) where: Base-Base interactions energy: -617.154 where: short stacking energy: -257.371 Base-Backbone interact. energy: 0.738 local terms energy: -290.556540 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -58.467 flat angles C4'-P-C4' energy: -64.344 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -82.755 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: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -986.096000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.096000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.696000 (E_RNA) where: Base-Base interactions energy: -570.472 where: short stacking energy: -242.566 Base-Backbone interact. energy: -1.051 local terms energy: -274.172956 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -60.866 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -73.279 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: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -987.272876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.272876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.072876 (E_RNA) where: Base-Base interactions energy: -571.976 where: short stacking energy: -234.976 Base-Backbone interact. energy: 0.379 local terms energy: -273.476189 where: bonds (distance) C4'-P energy: -58.330 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -61.297 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -71.725 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: 344 Temperature: 1.100000 Total energy: -956.356215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.356215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.156215 (E_RNA) where: Base-Base interactions energy: -557.987 where: short stacking energy: -236.902 Base-Backbone interact. energy: -1.771 local terms energy: -254.397581 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -57.907 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -69.261 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: 344 Temperature: 1.150000 Total energy: -898.710362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.710362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.710362 (E_RNA) where: Base-Base interactions energy: -510.797 where: short stacking energy: -201.333 Base-Backbone interact. energy: -0.815 local terms energy: -243.098424 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -58.456 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: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -821.060997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.060997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.260997 (E_RNA) where: Base-Base interactions energy: -459.147 where: short stacking energy: -191.554 Base-Backbone interact. energy: -0.637 local terms energy: -224.477250 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -53.423 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -54.350 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: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -790.556810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.556810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.356810 (E_RNA) where: Base-Base interactions energy: -423.303 where: short stacking energy: -179.645 Base-Backbone interact. energy: -0.972 local terms energy: -224.081432 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -40.586 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: 344 Temperature: 1.300000 Total energy: -792.803502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.803502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.603502 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -186.993 Base-Backbone interact. energy: -0.378 local terms energy: -225.758821 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -53.290 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: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -768.200472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.200472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.400472 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -169.396 Base-Backbone interact. energy: 0.412 local terms energy: -199.494122 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -40.383 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: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1060.741143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.741143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.741143 (E_RNA) where: Base-Base interactions energy: -625.590 where: short stacking energy: -261.295 Base-Backbone interact. energy: -1.456 local terms energy: -289.695564 where: bonds (distance) C4'-P energy: -59.793 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -62.633 flat angles P-C4'-P energy: -43.294 tors. eta vs tors. theta energy: -75.896 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: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1021.169632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.169632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.969632 (E_RNA) where: Base-Base interactions energy: -623.890 where: short stacking energy: -264.530 Base-Backbone interact. energy: -0.580 local terms energy: -254.499783 where: bonds (distance) C4'-P energy: -54.156 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -74.706 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: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1020.818861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.818861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.818861 (E_RNA) where: Base-Base interactions energy: -603.716 where: short stacking energy: -261.180 Base-Backbone interact. energy: 4.114 local terms energy: -277.216599 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -62.062 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -85.750 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: 345 Temperature: 1.050000 Total energy: -988.099827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.099827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.099827 (E_RNA) where: Base-Base interactions energy: -569.523 where: short stacking energy: -249.474 Base-Backbone interact. energy: 1.700 local terms energy: -276.275987 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -58.614 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -80.761 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: 345 Temperature: 1.100000 Total energy: -951.566942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.566942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.366942 (E_RNA) where: Base-Base interactions energy: -547.259 where: short stacking energy: -227.524 Base-Backbone interact. energy: -2.396 local terms energy: -259.712127 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -71.784 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: 345 Temperature: 1.150000 Total energy: -868.003517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.003517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.803517 (E_RNA) where: Base-Base interactions energy: -481.091 where: short stacking energy: -219.936 Base-Backbone interact. energy: -2.630 local terms energy: -242.081753 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -59.120 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -57.797 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: 345 Temperature: 1.200000 Total energy: -861.300844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.300844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.900844 (E_RNA) where: Base-Base interactions energy: -498.678 where: short stacking energy: -218.322 Base-Backbone interact. energy: -2.272 local terms energy: -219.951494 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -64.842 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: 345 Temperature: 1.250000 Total energy: -821.905272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.905272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.505272 (E_RNA) where: Base-Base interactions energy: -455.652 where: short stacking energy: -193.048 Base-Backbone interact. energy: -1.214 local terms energy: -224.639233 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -48.565 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: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -796.472237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.472237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.072237 (E_RNA) where: Base-Base interactions energy: -437.236 where: short stacking energy: -183.351 Base-Backbone interact. energy: -0.083 local terms energy: -218.752985 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -62.991 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -39.668 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: 345 Temperature: 1.350000 Total energy: -768.618859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.618859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.418859 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.050 local terms energy: -210.396081 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -47.003 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: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1075.695947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.695947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.495947 (E_RNA) where: Base-Base interactions energy: -652.212 where: short stacking energy: -275.814 Base-Backbone interact. energy: 0.450 local terms energy: -281.734305 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -76.276 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: 346 Temperature: 0.950000 Total energy: -1037.972381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.972381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.772381 (E_RNA) where: Base-Base interactions energy: -607.976 where: short stacking energy: -257.806 Base-Backbone interact. energy: -0.140 local terms energy: -287.656377 where: bonds (distance) C4'-P energy: -57.630 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -79.447 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: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1000.596198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.596198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.396198 (E_RNA) where: Base-Base interactions energy: -574.827 where: short stacking energy: -252.119 Base-Backbone interact. energy: -0.839 local terms energy: -282.730476 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -82.230 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: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1015.378353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.378353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.378353 (E_RNA) where: Base-Base interactions energy: -588.890 where: short stacking energy: -255.391 Base-Backbone interact. energy: 0.743 local terms energy: -283.231874 where: bonds (distance) C4'-P energy: -54.535 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -58.394 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -86.111 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: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -933.784267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.784267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.784267 (E_RNA) where: Base-Base interactions energy: -542.120 where: short stacking energy: -213.332 Base-Backbone interact. energy: -1.142 local terms energy: -246.522393 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -59.905 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -58.303 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: 346 Temperature: 1.150000 Total energy: -853.976357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.976357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.776357 (E_RNA) where: Base-Base interactions energy: -477.286 where: short stacking energy: -197.180 Base-Backbone interact. energy: 0.211 local terms energy: -234.701873 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -55.131 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: 346 Temperature: 1.200000 Total energy: -829.278401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.278401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.278401 (E_RNA) where: Base-Base interactions energy: -466.370 where: short stacking energy: -180.769 Base-Backbone interact. energy: -1.240 local terms energy: -217.668744 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -42.977 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: 346 Temperature: 1.250000 Total energy: -803.127995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.127995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.327995 (E_RNA) where: Base-Base interactions energy: -449.465 where: short stacking energy: -190.249 Base-Backbone interact. energy: -1.173 local terms energy: -215.690399 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -53.545 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: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -777.701848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.701848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.501848 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -172.437 Base-Backbone interact. energy: 0.030 local terms energy: -212.937765 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -56.045 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -41.731 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: 346 Temperature: 1.350000 Total energy: -750.014406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.014406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.014406 (E_RNA) where: Base-Base interactions energy: -404.367 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.447 local terms energy: -201.199519 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -40.732 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: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1078.926527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.926527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.926527 (E_RNA) where: Base-Base interactions energy: -642.559 where: short stacking energy: -265.123 Base-Backbone interact. energy: -0.159 local terms energy: -292.208560 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -57.595 flat angles C4'-P-C4' energy: -63.832 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -77.548 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: 347 Temperature: 0.950000 Total energy: -1026.931918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.931918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.731918 (E_RNA) where: Base-Base interactions energy: -599.407 where: short stacking energy: -256.876 Base-Backbone interact. energy: -0.021 local terms energy: -285.303951 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -80.230 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: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1028.099998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.099998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.899998 (E_RNA) where: Base-Base interactions energy: -597.563 where: short stacking energy: -270.473 Base-Backbone interact. energy: 0.433 local terms energy: -288.769990 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -60.932 flat angles C4'-P-C4' energy: -60.667 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -86.266 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: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1033.054612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.054612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.654612 (E_RNA) where: Base-Base interactions energy: -610.413 where: short stacking energy: -255.767 Base-Backbone interact. energy: -1.281 local terms energy: -280.960931 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -73.872 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: 347 Temperature: 1.100000 Total energy: -936.668962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.668962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.668962 (E_RNA) where: Base-Base interactions energy: -530.154 where: short stacking energy: -216.429 Base-Backbone interact. energy: -1.029 local terms energy: -261.485854 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -65.866 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: 347 Temperature: 1.150000 Total energy: -862.667336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.667336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.467336 (E_RNA) where: Base-Base interactions energy: -474.948 where: short stacking energy: -202.260 Base-Backbone interact. energy: 0.995 local terms energy: -246.514464 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -56.805 flat angles C4'-P-C4' energy: -55.140 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -54.683 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: 347 Temperature: 1.200000 Total energy: -880.592638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.592638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.992638 (E_RNA) where: Base-Base interactions energy: -491.452 where: short stacking energy: -216.288 Base-Backbone interact. energy: 1.179 local terms energy: -251.719684 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -59.086 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: 347 Temperature: 1.250000 Total energy: -822.168793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.168793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.568793 (E_RNA) where: Base-Base interactions energy: -456.946 where: short stacking energy: -183.723 Base-Backbone interact. energy: -1.338 local terms energy: -225.284719 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -52.581 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: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -805.853102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.853102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.453102 (E_RNA) where: Base-Base interactions energy: -448.521 where: short stacking energy: -185.786 Base-Backbone interact. energy: -1.275 local terms energy: -215.657549 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -44.869 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: 347 Temperature: 1.350000 Total energy: -740.471787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.471787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.271787 (E_RNA) where: Base-Base interactions energy: -417.389 where: short stacking energy: -162.622 Base-Backbone interact. energy: -1.146 local terms energy: -179.736934 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -35.855 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: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1077.168949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.168949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.168949 (E_RNA) where: Base-Base interactions energy: -641.079 where: short stacking energy: -266.597 Base-Backbone interact. energy: -1.124 local terms energy: -290.966675 where: bonds (distance) C4'-P energy: -55.807 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -68.002 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -76.132 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: 348 Temperature: 0.950000 Total energy: -1036.676910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.676910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.476910 (E_RNA) where: Base-Base interactions energy: -608.453 where: short stacking energy: -261.542 Base-Backbone interact. energy: -0.133 local terms energy: -285.891134 where: bonds (distance) C4'-P energy: -58.338 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -79.908 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: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1039.357176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.357176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.957176 (E_RNA) where: Base-Base interactions energy: -620.120 where: short stacking energy: -262.053 Base-Backbone interact. energy: -1.354 local terms energy: -277.482513 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -84.729 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: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -977.713221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.713221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.513221 (E_RNA) where: Base-Base interactions energy: -566.066 where: short stacking energy: -250.504 Base-Backbone interact. energy: -1.875 local terms energy: -267.572545 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -54.675 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -74.395 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: 348 Temperature: 1.100000 Total energy: -946.081811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.081811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.081811 (E_RNA) where: Base-Base interactions energy: -543.517 where: short stacking energy: -228.796 Base-Backbone interact. energy: 0.345 local terms energy: -258.909530 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -68.490 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: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -874.582932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.582932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.182932 (E_RNA) where: Base-Base interactions energy: -500.851 where: short stacking energy: -218.845 Base-Backbone interact. energy: -0.561 local terms energy: -232.771391 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -57.568 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: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -853.225347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.225347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.225347 (E_RNA) where: Base-Base interactions energy: -482.600 where: short stacking energy: -195.331 Base-Backbone interact. energy: -0.862 local terms energy: -234.763393 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -55.013 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: 348 Temperature: 1.250000 Total energy: -839.805526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.805526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.805526 (E_RNA) where: Base-Base interactions energy: -477.545 where: short stacking energy: -191.730 Base-Backbone interact. energy: -0.555 local terms energy: -217.705875 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -54.336 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: 348 Temperature: 1.300000 Total energy: -795.533801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.533801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.333801 (E_RNA) where: Base-Base interactions energy: -424.631 where: short stacking energy: -188.512 Base-Backbone interact. energy: 0.018 local terms energy: -228.720698 where: bonds (distance) C4'-P energy: -55.065 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -51.853 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: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -780.444647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.444647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.844647 (E_RNA) where: Base-Base interactions energy: -431.027 where: short stacking energy: -174.158 Base-Backbone interact. energy: 0.446 local terms energy: -211.264084 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -40.310 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: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1073.495008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.495008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.495008 (E_RNA) where: Base-Base interactions energy: -638.288 where: short stacking energy: -268.727 Base-Backbone interact. energy: -0.722 local terms energy: -290.484998 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -81.538 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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1035.081001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.081001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.881001 (E_RNA) where: Base-Base interactions energy: -597.453 where: short stacking energy: -257.633 Base-Backbone interact. energy: -1.654 local terms energy: -293.774537 where: bonds (distance) C4'-P energy: -60.153 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -61.322 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -73.512 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: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1001.180189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.180189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.180189 (E_RNA) where: Base-Base interactions energy: -580.521 where: short stacking energy: -270.228 Base-Backbone interact. energy: -0.609 local terms energy: -276.049710 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -61.907 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -78.434 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: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -953.424881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.424881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.024881 (E_RNA) where: Base-Base interactions energy: -536.555 where: short stacking energy: -241.101 Base-Backbone interact. energy: -0.553 local terms energy: -275.917365 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -55.148 flat angles C4'-P-C4' energy: -57.042 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -80.627 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: 349 Temperature: 1.100000 Total energy: -930.275605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.275605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.075605 (E_RNA) where: Base-Base interactions energy: -539.748 where: short stacking energy: -236.747 Base-Backbone interact. energy: -0.692 local terms energy: -247.635642 where: bonds (distance) C4'-P energy: -61.551 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -68.530 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: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -925.154823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.154823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.154823 (E_RNA) where: Base-Base interactions energy: -528.399 where: short stacking energy: -237.076 Base-Backbone interact. energy: -1.613 local terms energy: -251.143018 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -70.740 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: 349 Temperature: 1.200000 Total energy: -850.241552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.241552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.241552 (E_RNA) where: Base-Base interactions energy: -467.631 where: short stacking energy: -191.002 Base-Backbone interact. energy: -1.778 local terms energy: -236.832288 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -47.828 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: 349 Temperature: 1.250000 Total energy: -829.308099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.308099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.108099 (E_RNA) where: Base-Base interactions energy: -465.377 where: short stacking energy: -181.640 Base-Backbone interact. energy: -2.095 local terms energy: -219.636321 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -45.873 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: 349 Temperature: 1.300000 Total energy: -791.821082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.821082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.821082 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -179.935 Base-Backbone interact. energy: -1.289 local terms energy: -216.853161 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -52.748 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: 349 Temperature: 1.350000 Total energy: -788.432218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.432218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.832218 (E_RNA) where: Base-Base interactions energy: -458.064 where: short stacking energy: -172.142 Base-Backbone interact. energy: -0.683 local terms energy: -191.085580 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -40.573 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: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1083.566524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.566524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.366524 (E_RNA) where: Base-Base interactions energy: -651.660 where: short stacking energy: -281.419 Base-Backbone interact. energy: -1.025 local terms energy: -288.681745 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -61.963 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -85.007 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: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1053.288244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.288244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.288244 (E_RNA) where: Base-Base interactions energy: -608.443 where: short stacking energy: -268.370 Base-Backbone interact. energy: -2.406 local terms energy: -298.438433 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -61.009 flat angles C4'-P-C4' energy: -65.188 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -75.632 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: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1002.693756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.693756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.493756 (E_RNA) where: Base-Base interactions energy: -581.442 where: short stacking energy: -257.931 Base-Backbone interact. energy: -0.347 local terms energy: -278.704422 where: bonds (distance) C4'-P energy: -50.989 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -57.716 flat angles P-C4'-P energy: -42.687 tors. eta vs tors. theta energy: -79.143 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: 350 Temperature: 1.050000 Total energy: -973.554101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.554101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.954101 (E_RNA) where: Base-Base interactions energy: -573.334 where: short stacking energy: -253.449 Base-Backbone interact. energy: -1.850 local terms energy: -259.769579 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -78.586 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: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -938.142966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.142966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.742966 (E_RNA) where: Base-Base interactions energy: -535.143 where: short stacking energy: -229.408 Base-Backbone interact. energy: -0.140 local terms energy: -262.459910 where: bonds (distance) C4'-P energy: -54.869 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -68.727 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: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -922.300261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.300261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.100261 (E_RNA) where: Base-Base interactions energy: -530.586 where: short stacking energy: -216.684 Base-Backbone interact. energy: -0.341 local terms energy: -249.173213 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -60.179 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: 350 Temperature: 1.200000 Total energy: -877.074512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.074512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.274512 (E_RNA) where: Base-Base interactions energy: -522.229 where: short stacking energy: -223.697 Base-Backbone interact. energy: -1.146 local terms energy: -216.899177 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -61.680 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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -804.357291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.357291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.557291 (E_RNA) where: Base-Base interactions energy: -443.732 where: short stacking energy: -198.702 Base-Backbone interact. energy: 3.434 local terms energy: -227.259490 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -48.669 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: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -808.785158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.785158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.785158 (E_RNA) where: Base-Base interactions energy: -448.767 where: short stacking energy: -186.706 Base-Backbone interact. energy: -0.795 local terms energy: -215.222953 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -46.756 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: 350 Temperature: 1.350000 Total energy: -779.242216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.242216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.842216 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -179.220 Base-Backbone interact. energy: -0.442 local terms energy: -209.291946 where: bonds (distance) C4'-P energy: -53.884 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -44.774 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: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1066.771301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.771301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.771301 (E_RNA) where: Base-Base interactions energy: -645.083 where: short stacking energy: -273.848 Base-Backbone interact. energy: -1.099 local terms energy: -276.589246 where: bonds (distance) C4'-P energy: -56.045 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -74.661 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: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1047.250087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.250087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.050087 (E_RNA) where: Base-Base interactions energy: -619.087 where: short stacking energy: -267.451 Base-Backbone interact. energy: -0.140 local terms energy: -285.823172 where: bonds (distance) C4'-P energy: -54.405 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -59.434 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -77.145 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: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -991.492774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.492774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.292774 (E_RNA) where: Base-Base interactions energy: -573.736 where: short stacking energy: -244.247 Base-Backbone interact. energy: -0.723 local terms energy: -274.832873 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -78.510 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: 351 Temperature: 1.050000 Total energy: -997.095300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.095300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.695300 (E_RNA) where: Base-Base interactions energy: -579.375 where: short stacking energy: -255.520 Base-Backbone interact. energy: -0.257 local terms energy: -277.062983 where: bonds (distance) C4'-P energy: -59.465 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -81.264 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: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -919.230172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.230172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.030172 (E_RNA) where: Base-Base interactions energy: -506.420 where: short stacking energy: -226.299 Base-Backbone interact. energy: 0.410 local terms energy: -271.020009 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -45.416 tors. eta vs tors. theta energy: -66.198 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: 351 Temperature: 1.150000 Total energy: -903.314277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.314277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.914277 (E_RNA) where: Base-Base interactions energy: -520.591 where: short stacking energy: -220.078 Base-Backbone interact. energy: -1.337 local terms energy: -240.985387 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -58.570 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: 351 Temperature: 1.200000 Total energy: -915.263730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.263730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.263730 (E_RNA) where: Base-Base interactions energy: -542.322 where: short stacking energy: -220.648 Base-Backbone interact. energy: 3.615 local terms energy: -232.556936 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -58.345 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: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -861.920815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.920815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.320815 (E_RNA) where: Base-Base interactions energy: -490.886 where: short stacking energy: -192.833 Base-Backbone interact. energy: -0.920 local terms energy: -231.514804 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -58.815 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -48.642 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: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -791.989052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.989052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.989052 (E_RNA) where: Base-Base interactions energy: -438.052 where: short stacking energy: -173.512 Base-Backbone interact. energy: 1.025 local terms energy: -210.961979 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -57.095 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -43.777 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: 351 Temperature: 1.350000 Total energy: -778.772024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.772024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.972024 (E_RNA) where: Base-Base interactions energy: -426.593 where: short stacking energy: -181.542 Base-Backbone interact. energy: -0.091 local terms energy: -215.288115 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -47.578 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: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1074.738553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.738553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.738553 (E_RNA) where: Base-Base interactions energy: -640.970 where: short stacking energy: -276.515 Base-Backbone interact. energy: -0.712 local terms energy: -289.056414 where: bonds (distance) C4'-P energy: -53.485 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -64.156 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -80.901 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: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1056.485319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.485319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.485319 (E_RNA) where: Base-Base interactions energy: -613.201 where: short stacking energy: -265.840 Base-Backbone interact. energy: 0.493 local terms energy: -299.777371 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -86.053 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: 352 Temperature: 1.000000 Total energy: -1007.500322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.500322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.300322 (E_RNA) where: Base-Base interactions energy: -580.280 where: short stacking energy: -262.861 Base-Backbone interact. energy: -0.843 local terms energy: -284.177549 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -60.537 flat angles C4'-P-C4' energy: -62.704 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -75.732 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: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -956.865363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.865363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.665363 (E_RNA) where: Base-Base interactions energy: -555.031 where: short stacking energy: -232.398 Base-Backbone interact. energy: -1.117 local terms energy: -258.517543 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -60.390 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -60.660 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: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -893.013531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.013531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.013531 (E_RNA) where: Base-Base interactions energy: -495.601 where: short stacking energy: -209.527 Base-Backbone interact. energy: 0.365 local terms energy: -253.777458 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -63.637 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -60.381 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: 352 Temperature: 1.150000 Total energy: -889.176774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.176774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.776774 (E_RNA) where: Base-Base interactions energy: -502.217 where: short stacking energy: -213.059 Base-Backbone interact. energy: 0.758 local terms energy: -256.317436 where: bonds (distance) C4'-P energy: -56.087 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -62.852 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: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -874.633542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.633542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.433542 (E_RNA) where: Base-Base interactions energy: -478.850 where: short stacking energy: -210.897 Base-Backbone interact. energy: -2.454 local terms energy: -251.129797 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -62.044 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: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -868.898097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.898097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.498097 (E_RNA) where: Base-Base interactions energy: -494.570 where: short stacking energy: -197.870 Base-Backbone interact. energy: -0.452 local terms energy: -233.476161 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -57.889 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: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -821.917813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.917813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.117813 (E_RNA) where: Base-Base interactions energy: -458.378 where: short stacking energy: -187.865 Base-Backbone interact. energy: -0.369 local terms energy: -226.370066 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -58.875 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: 352 Temperature: 1.350000 Total energy: -772.239297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.239297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.839297 (E_RNA) where: Base-Base interactions energy: -424.685 where: short stacking energy: -167.084 Base-Backbone interact. energy: -1.932 local terms energy: -205.222265 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -60.756 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -43.524 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: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1066.124143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.124143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.924143 (E_RNA) where: Base-Base interactions energy: -637.493 where: short stacking energy: -273.719 Base-Backbone interact. energy: -1.487 local terms energy: -284.944901 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -78.856 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: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1042.830515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.830515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.830515 (E_RNA) where: Base-Base interactions energy: -626.099 where: short stacking energy: -263.238 Base-Backbone interact. energy: -0.062 local terms energy: -272.669910 where: bonds (distance) C4'-P energy: -54.940 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -77.686 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: 353 Temperature: 1.000000 Total energy: -1010.087446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.087446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.887446 (E_RNA) where: Base-Base interactions energy: -599.236 where: short stacking energy: -269.019 Base-Backbone interact. energy: 1.419 local terms energy: -270.070869 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -80.799 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: 353 Temperature: 1.050000 Total energy: -966.331999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.331999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.331999 (E_RNA) where: Base-Base interactions energy: -560.643 where: short stacking energy: -249.184 Base-Backbone interact. energy: -0.855 local terms energy: -260.834595 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -75.188 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: 353 Temperature: 1.100000 Total energy: -902.593059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.593059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.193059 (E_RNA) where: Base-Base interactions energy: -501.310 where: short stacking energy: -218.866 Base-Backbone interact. energy: 1.093 local terms energy: -261.976697 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -67.552 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: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -921.843038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.843038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.443038 (E_RNA) where: Base-Base interactions energy: -526.773 where: short stacking energy: -216.750 Base-Backbone interact. energy: -0.088 local terms energy: -254.581720 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -61.925 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: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -901.642351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.642351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.442351 (E_RNA) where: Base-Base interactions energy: -520.588 where: short stacking energy: -224.667 Base-Backbone interact. energy: -1.185 local terms energy: -237.668821 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -72.947 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: 353 Temperature: 1.250000 Total energy: -823.318952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.318952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.918952 (E_RNA) where: Base-Base interactions energy: -459.880 where: short stacking energy: -195.042 Base-Backbone interact. energy: 0.061 local terms energy: -223.099567 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -55.715 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: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -838.454500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.454500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.854500 (E_RNA) where: Base-Base interactions energy: -481.221 where: short stacking energy: -204.392 Base-Backbone interact. energy: -1.110 local terms energy: -226.523459 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -59.724 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: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -776.630371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.630371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.030371 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -166.153 Base-Backbone interact. energy: -1.149 local terms energy: -210.876817 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -50.141 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: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1077.183872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.183872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.983872 (E_RNA) where: Base-Base interactions energy: -647.565 where: short stacking energy: -282.103 Base-Backbone interact. energy: -0.518 local terms energy: -286.901118 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -60.747 flat angles C4'-P-C4' energy: -62.545 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -79.694 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: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1043.776426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.776426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.376426 (E_RNA) where: Base-Base interactions energy: -631.967 where: short stacking energy: -252.740 Base-Backbone interact. energy: 2.151 local terms energy: -273.559882 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -55.496 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -70.014 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: 354 Temperature: 1.000000 Total energy: -1033.063434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.063434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.063434 (E_RNA) where: Base-Base interactions energy: -620.139 where: short stacking energy: -261.406 Base-Backbone interact. energy: -1.554 local terms energy: -267.370434 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -80.230 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: 354 Temperature: 1.050000 Total energy: -964.951402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.951402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.951402 (E_RNA) where: Base-Base interactions energy: -546.086 where: short stacking energy: -230.576 Base-Backbone interact. energy: -2.352 local terms energy: -272.513520 where: bonds (distance) C4'-P energy: -56.129 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -72.263 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: 354 Temperature: 1.100000 Total energy: -897.823433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.823433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.623433 (E_RNA) where: Base-Base interactions energy: -508.594 where: short stacking energy: -203.917 Base-Backbone interact. energy: -1.107 local terms energy: -245.921988 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -57.685 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: 354 Temperature: 1.150000 Total energy: -881.355027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.355027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.155027 (E_RNA) where: Base-Base interactions energy: -496.030 where: short stacking energy: -217.861 Base-Backbone interact. energy: -0.348 local terms energy: -242.777244 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -60.074 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: 354 Temperature: 1.200000 Total energy: -845.427341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.427341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.227341 (E_RNA) where: Base-Base interactions energy: -476.636 where: short stacking energy: -205.392 Base-Backbone interact. energy: -0.731 local terms energy: -225.860603 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -55.157 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: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -878.219809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.219809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.819809 (E_RNA) where: Base-Base interactions energy: -502.231 where: short stacking energy: -212.919 Base-Backbone interact. energy: -0.765 local terms energy: -234.823474 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -56.901 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: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -846.252002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.252002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.452002 (E_RNA) where: Base-Base interactions energy: -501.350 where: short stacking energy: -207.980 Base-Backbone interact. energy: -0.894 local terms energy: -207.207762 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -49.060 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: 354 Temperature: 1.350000 Total energy: -757.817710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.817710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.217710 (E_RNA) where: Base-Base interactions energy: -422.936 where: short stacking energy: -163.204 Base-Backbone interact. energy: -1.174 local terms energy: -195.107307 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -46.671 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: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1074.015195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.015195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.815195 (E_RNA) where: Base-Base interactions energy: -638.082 where: short stacking energy: -267.166 Base-Backbone interact. energy: -0.510 local terms energy: -293.222640 where: bonds (distance) C4'-P energy: -54.976 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -60.914 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -82.098 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: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1038.898115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.898115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.898115 (E_RNA) where: Base-Base interactions energy: -598.492 where: short stacking energy: -262.771 Base-Backbone interact. energy: -1.698 local terms energy: -294.708319 where: bonds (distance) C4'-P energy: -58.171 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -43.666 tors. eta vs tors. theta energy: -84.540 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: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1018.502649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.502649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.302649 (E_RNA) where: Base-Base interactions energy: -605.821 where: short stacking energy: -245.333 Base-Backbone interact. energy: -1.110 local terms energy: -269.371990 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -56.934 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -70.445 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: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -949.666425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.666425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.466425 (E_RNA) where: Base-Base interactions energy: -541.453 where: short stacking energy: -241.703 Base-Backbone interact. energy: -0.872 local terms energy: -265.142032 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -69.550 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: 355 Temperature: 1.100000 Total energy: -934.764895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.764895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.764895 (E_RNA) where: Base-Base interactions energy: -520.726 where: short stacking energy: -213.670 Base-Backbone interact. energy: -0.803 local terms energy: -269.236530 where: bonds (distance) C4'-P energy: -59.470 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -58.391 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -63.889 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: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -870.091912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.091912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.491912 (E_RNA) where: Base-Base interactions energy: -508.434 where: short stacking energy: -212.495 Base-Backbone interact. energy: -0.809 local terms energy: -222.249586 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -55.684 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: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -828.106836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.106836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.106836 (E_RNA) where: Base-Base interactions energy: -478.099 where: short stacking energy: -215.643 Base-Backbone interact. energy: -0.601 local terms energy: -214.407251 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -53.548 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: 355 Temperature: 1.250000 Total energy: -834.199965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.199965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.199965 (E_RNA) where: Base-Base interactions energy: -485.062 where: short stacking energy: -198.001 Base-Backbone interact. energy: 0.503 local terms energy: -205.641187 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -48.077 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: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -813.840515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.840515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.240515 (E_RNA) where: Base-Base interactions energy: -446.782 where: short stacking energy: -203.364 Base-Backbone interact. energy: -1.005 local terms energy: -236.453085 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -51.494 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: 355 Temperature: 1.350000 Total energy: -785.034579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.034579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.434579 (E_RNA) where: Base-Base interactions energy: -455.623 where: short stacking energy: -187.044 Base-Backbone interact. energy: -1.239 local terms energy: -189.572490 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -43.711 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: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1051.225818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.225818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.025818 (E_RNA) where: Base-Base interactions energy: -614.217 where: short stacking energy: -249.655 Base-Backbone interact. energy: -1.757 local terms energy: -293.051694 where: bonds (distance) C4'-P energy: -61.647 bonds (distance) P-C4' energy: -57.412 flat angles C4'-P-C4' energy: -63.742 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -74.411 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: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1053.360821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.360821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.160821 (E_RNA) where: Base-Base interactions energy: -633.622 where: short stacking energy: -273.846 Base-Backbone interact. energy: 2.127 local terms energy: -279.665486 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -81.836 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: 356 Temperature: 1.000000 Total energy: -994.113419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.113419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.913419 (E_RNA) where: Base-Base interactions energy: -578.151 where: short stacking energy: -236.202 Base-Backbone interact. energy: -1.017 local terms energy: -272.744780 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -72.878 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: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1005.326668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.326668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.126668 (E_RNA) where: Base-Base interactions energy: -590.455 where: short stacking energy: -250.832 Base-Backbone interact. energy: -0.056 local terms energy: -272.616039 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -57.150 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -71.092 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: 356 Temperature: 1.100000 Total energy: -953.093907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.093907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.093907 (E_RNA) where: Base-Base interactions energy: -547.705 where: short stacking energy: -213.891 Base-Backbone interact. energy: -1.313 local terms energy: -260.075868 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -61.373 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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -907.061572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.061572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.061572 (E_RNA) where: Base-Base interactions energy: -517.006 where: short stacking energy: -220.398 Base-Backbone interact. energy: -1.384 local terms energy: -244.672026 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -58.701 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: 356 Temperature: 1.200000 Total energy: -864.655312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.655312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.255312 (E_RNA) where: Base-Base interactions energy: -488.811 where: short stacking energy: -197.215 Base-Backbone interact. energy: -0.322 local terms energy: -235.122476 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -57.617 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: 356 Temperature: 1.250000 Total energy: -821.176086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.176086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.976086 (E_RNA) where: Base-Base interactions energy: -467.050 where: short stacking energy: -198.080 Base-Backbone interact. energy: -0.841 local terms energy: -220.084391 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -55.510 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: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -791.442145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.442145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.842145 (E_RNA) where: Base-Base interactions energy: -443.159 where: short stacking energy: -176.725 Base-Backbone interact. energy: -0.391 local terms energy: -209.292660 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -47.674 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: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -785.901197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.901197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.101197 (E_RNA) where: Base-Base interactions energy: -442.143 where: short stacking energy: -185.494 Base-Backbone interact. energy: 5.832 local terms energy: -212.790685 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -51.850 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: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1056.037056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.037056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.637056 (E_RNA) where: Base-Base interactions energy: -618.789 where: short stacking energy: -273.020 Base-Backbone interact. energy: -1.638 local terms energy: -295.209903 where: bonds (distance) C4'-P energy: -52.928 bonds (distance) P-C4' energy: -59.289 flat angles C4'-P-C4' energy: -62.276 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -82.803 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1050.512808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.512808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.312808 (E_RNA) where: Base-Base interactions energy: -633.018 where: short stacking energy: -269.699 Base-Backbone interact. energy: -1.409 local terms energy: -273.886500 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -75.132 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: 357 Temperature: 1.000000 Total energy: -983.858515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.858515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.458515 (E_RNA) where: Base-Base interactions energy: -565.544 where: short stacking energy: -239.079 Base-Backbone interact. energy: -1.392 local terms energy: -276.521718 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -57.603 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -78.321 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -962.426947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.426947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.426947 (E_RNA) where: Base-Base interactions energy: -573.142 where: short stacking energy: -229.174 Base-Backbone interact. energy: -0.985 local terms energy: -244.300247 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -60.300 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: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -970.342323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.342323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.342323 (E_RNA) where: Base-Base interactions energy: -561.323 where: short stacking energy: -238.938 Base-Backbone interact. energy: -0.479 local terms energy: -264.539942 where: bonds (distance) C4'-P energy: -52.316 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -78.156 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: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -908.281251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.281251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.681251 (E_RNA) where: Base-Base interactions energy: -528.173 where: short stacking energy: -229.534 Base-Backbone interact. energy: -0.371 local terms energy: -241.137305 where: bonds (distance) C4'-P energy: -56.753 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -63.375 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: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -856.468409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.468409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.268409 (E_RNA) where: Base-Base interactions energy: -499.014 where: short stacking energy: -213.253 Base-Backbone interact. energy: -0.346 local terms energy: -214.908379 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -61.660 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: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -794.492980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.492980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.292980 (E_RNA) where: Base-Base interactions energy: -445.589 where: short stacking energy: -191.804 Base-Backbone interact. energy: -0.271 local terms energy: -206.432930 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -51.938 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: 357 Temperature: 1.300000 Total energy: -837.966118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.966118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.566118 (E_RNA) where: Base-Base interactions energy: -482.600 where: short stacking energy: -200.657 Base-Backbone interact. energy: 0.052 local terms energy: -215.018485 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -47.610 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: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -807.225041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.225041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.825041 (E_RNA) where: Base-Base interactions energy: -467.376 where: short stacking energy: -181.812 Base-Backbone interact. energy: 4.246 local terms energy: -203.695405 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -49.686 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: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1078.627320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.627320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.427320 (E_RNA) where: Base-Base interactions energy: -635.571 where: short stacking energy: -269.948 Base-Backbone interact. energy: -0.286 local terms energy: -300.570541 where: bonds (distance) C4'-P energy: -58.169 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -62.197 flat angles P-C4'-P energy: -42.124 tors. eta vs tors. theta energy: -80.283 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1035.709613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.709613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.309613 (E_RNA) where: Base-Base interactions energy: -609.712 where: short stacking energy: -255.686 Base-Backbone interact. energy: -0.471 local terms energy: -285.127055 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -52.028 tors. eta vs tors. theta energy: -74.074 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -975.866376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.866376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.866376 (E_RNA) where: Base-Base interactions energy: -573.295 where: short stacking energy: -235.351 Base-Backbone interact. energy: 0.745 local terms energy: -259.316297 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -63.916 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: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -975.550541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.550541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.550541 (E_RNA) where: Base-Base interactions energy: -562.882 where: short stacking energy: -239.903 Base-Backbone interact. energy: -1.245 local terms energy: -267.423233 where: bonds (distance) C4'-P energy: -53.359 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -60.736 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -70.971 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: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -955.408278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.408278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.408278 (E_RNA) where: Base-Base interactions energy: -562.799 where: short stacking energy: -233.784 Base-Backbone interact. energy: 0.604 local terms energy: -249.213463 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -68.129 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: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -882.325608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.325608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.725608 (E_RNA) where: Base-Base interactions energy: -509.723 where: short stacking energy: -216.891 Base-Backbone interact. energy: -0.599 local terms energy: -233.403996 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -56.908 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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -882.737684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.737684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.737684 (E_RNA) where: Base-Base interactions energy: -517.606 where: short stacking energy: -215.940 Base-Backbone interact. energy: -0.713 local terms energy: -220.419395 where: bonds (distance) C4'-P energy: -50.829 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -59.339 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: 358 Temperature: 1.250000 Total energy: -812.513789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.513789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.513789 (E_RNA) where: Base-Base interactions energy: -456.415 where: short stacking energy: -197.010 Base-Backbone interact. energy: -2.092 local terms energy: -210.006781 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -46.435 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: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -815.325731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.325731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.325731 (E_RNA) where: Base-Base interactions energy: -453.702 where: short stacking energy: -197.683 Base-Backbone interact. energy: 0.117 local terms energy: -217.740358 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -56.980 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: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -773.928531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.928531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.928531 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -175.386 Base-Backbone interact. energy: -0.582 local terms energy: -205.007596 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -49.054 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: 359 Temperature: 0.900000 Total energy: -1055.419401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.419401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.019401 (E_RNA) where: Base-Base interactions energy: -647.027 where: short stacking energy: -289.310 Base-Backbone interact. energy: 0.822 local terms energy: -268.814704 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -84.167 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: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1036.981252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.981252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.781252 (E_RNA) where: Base-Base interactions energy: -614.115 where: short stacking energy: -261.914 Base-Backbone interact. energy: -0.414 local terms energy: -280.251422 where: bonds (distance) C4'-P energy: -55.501 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -80.570 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -994.753290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.753290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.753290 (E_RNA) where: Base-Base interactions energy: -579.084 where: short stacking energy: -234.443 Base-Backbone interact. energy: -0.674 local terms energy: -270.995418 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -50.526 tors. eta vs tors. theta energy: -68.779 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: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -986.942151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.942151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.942151 (E_RNA) where: Base-Base interactions energy: -563.861 where: short stacking energy: -230.133 Base-Backbone interact. energy: -0.306 local terms energy: -278.775323 where: bonds (distance) C4'-P energy: -54.479 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -57.303 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -77.419 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: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -947.266915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.266915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.066915 (E_RNA) where: Base-Base interactions energy: -555.356 where: short stacking energy: -236.994 Base-Backbone interact. energy: -1.188 local terms energy: -248.523597 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -70.925 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: 359 Temperature: 1.150000 Total energy: -883.544785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.544785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.344785 (E_RNA) where: Base-Base interactions energy: -499.404 where: short stacking energy: -204.074 Base-Backbone interact. energy: -0.983 local terms energy: -240.957482 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -54.657 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -54.012 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: 359 Temperature: 1.200000 Total energy: -879.480572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.480572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.280572 (E_RNA) where: Base-Base interactions energy: -503.166 where: short stacking energy: -210.738 Base-Backbone interact. energy: 3.338 local terms energy: -237.452821 where: bonds (distance) C4'-P energy: -56.777 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -55.854 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: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -813.542277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.542277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.542277 (E_RNA) where: Base-Base interactions energy: -444.344 where: short stacking energy: -175.841 Base-Backbone interact. energy: 0.544 local terms energy: -225.742570 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -51.235 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: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -858.389033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.389033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.789033 (E_RNA) where: Base-Base interactions energy: -481.701 where: short stacking energy: -195.428 Base-Backbone interact. energy: -2.149 local terms energy: -235.939751 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -53.940 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -60.384 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: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -750.288488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.288488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.888488 (E_RNA) where: Base-Base interactions energy: -421.225 where: short stacking energy: -155.403 Base-Backbone interact. energy: -1.893 local terms energy: -186.770927 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -38.846 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: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1061.990345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.990345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.990345 (E_RNA) where: Base-Base interactions energy: -646.621 where: short stacking energy: -262.407 Base-Backbone interact. energy: -0.103 local terms energy: -271.266649 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -56.573 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -70.248 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: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1026.391628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.391628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.591628 (E_RNA) where: Base-Base interactions energy: -612.384 where: short stacking energy: -276.797 Base-Backbone interact. energy: -1.168 local terms energy: -276.038945 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -82.818 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: 360 Temperature: 1.000000 Total energy: -996.672975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.672975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.472975 (E_RNA) where: Base-Base interactions energy: -590.192 where: short stacking energy: -249.475 Base-Backbone interact. energy: -1.588 local terms energy: -262.693467 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -73.237 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: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -971.106781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.106781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.706781 (E_RNA) where: Base-Base interactions energy: -575.517 where: short stacking energy: -234.569 Base-Backbone interact. energy: -0.994 local terms energy: -254.196558 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -71.932 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: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -990.756630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.756630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.556630 (E_RNA) where: Base-Base interactions energy: -581.002 where: short stacking energy: -233.340 Base-Backbone interact. energy: -2.531 local terms energy: -265.022938 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -69.192 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: 360 Temperature: 1.150000 Total energy: -861.141245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.141245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.741245 (E_RNA) where: Base-Base interactions energy: -478.783 where: short stacking energy: -220.749 Base-Backbone interact. energy: -0.910 local terms energy: -241.048589 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -56.466 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -62.834 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: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -903.308781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.308781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.508781 (E_RNA) where: Base-Base interactions energy: -536.216 where: short stacking energy: -224.889 Base-Backbone interact. energy: 5.315 local terms energy: -235.608632 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -66.096 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: 360 Temperature: 1.250000 Total energy: -851.571018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.571018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.571018 (E_RNA) where: Base-Base interactions energy: -487.219 where: short stacking energy: -200.467 Base-Backbone interact. energy: -0.823 local terms energy: -219.528919 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -57.907 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: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -796.285815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.285815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.085815 (E_RNA) where: Base-Base interactions energy: -460.766 where: short stacking energy: -180.537 Base-Backbone interact. energy: -0.346 local terms energy: -192.974108 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -49.500 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: 360 Temperature: 1.350000 Total energy: -804.813943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.813943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.813943 (E_RNA) where: Base-Base interactions energy: -445.316 where: short stacking energy: -173.993 Base-Backbone interact. energy: 1.090 local terms energy: -216.587984 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1091.301599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.301599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.301599 (E_RNA) where: Base-Base interactions energy: -650.630 where: short stacking energy: -279.375 Base-Backbone interact. energy: -1.424 local terms energy: -295.248182 where: bonds (distance) C4'-P energy: -59.066 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -61.701 flat angles P-C4'-P energy: -44.554 tors. eta vs tors. theta energy: -80.317 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: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1028.136756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.136756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.136756 (E_RNA) where: Base-Base interactions energy: -589.532 where: short stacking energy: -260.988 Base-Backbone interact. energy: -2.790 local terms energy: -291.815563 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -62.187 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -77.054 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: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -998.956445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.956445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.956445 (E_RNA) where: Base-Base interactions energy: -589.923 where: short stacking energy: -241.846 Base-Backbone interact. energy: -0.719 local terms energy: -264.314188 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -69.112 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: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -985.381388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.381388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.981388 (E_RNA) where: Base-Base interactions energy: -576.301 where: short stacking energy: -223.757 Base-Backbone interact. energy: -0.186 local terms energy: -268.494556 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -69.713 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: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -968.983685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.983685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.583685 (E_RNA) where: Base-Base interactions energy: -571.421 where: short stacking energy: -244.270 Base-Backbone interact. energy: 0.645 local terms energy: -257.807239 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -72.013 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: 361 Temperature: 1.150000 Total energy: -916.798480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.798480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.198480 (E_RNA) where: Base-Base interactions energy: -523.010 where: short stacking energy: -217.159 Base-Backbone interact. energy: -0.739 local terms energy: -254.449166 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -55.532 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: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -818.565972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.565972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.365972 (E_RNA) where: Base-Base interactions energy: -446.265 where: short stacking energy: -185.463 Base-Backbone interact. energy: -1.679 local terms energy: -228.422326 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -54.975 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -47.651 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: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -831.589529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.589529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.989529 (E_RNA) where: Base-Base interactions energy: -479.349 where: short stacking energy: -190.128 Base-Backbone interact. energy: -0.089 local terms energy: -213.551997 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -55.024 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: 361 Temperature: 1.300000 Total energy: -785.373284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.373284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.973284 (E_RNA) where: Base-Base interactions energy: -441.393 where: short stacking energy: -189.076 Base-Backbone interact. energy: 0.545 local terms energy: -204.126098 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -44.484 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: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -767.457913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.457913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.257913 (E_RNA) where: Base-Base interactions energy: -436.061 where: short stacking energy: -165.233 Base-Backbone interact. energy: 1.382 local terms energy: -190.579380 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -36.501 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: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1057.625592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.625592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.625592 (E_RNA) where: Base-Base interactions energy: -629.912 where: short stacking energy: -269.559 Base-Backbone interact. energy: 0.126 local terms energy: -283.838855 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -65.028 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -78.345 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: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1025.955390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.955390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.355390 (E_RNA) where: Base-Base interactions energy: -601.958 where: short stacking energy: -263.566 Base-Backbone interact. energy: -0.477 local terms energy: -284.920564 where: bonds (distance) C4'-P energy: -58.919 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -61.436 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -75.521 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: 362 Temperature: 1.000000 Total energy: -1005.394828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.394828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.394828 (E_RNA) where: Base-Base interactions energy: -593.552 where: short stacking energy: -243.550 Base-Backbone interact. energy: -1.118 local terms energy: -266.724491 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -60.580 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -77.320 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: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -995.881911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.881911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.481911 (E_RNA) where: Base-Base interactions energy: -583.812 where: short stacking energy: -249.399 Base-Backbone interact. energy: -0.711 local terms energy: -270.958860 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -75.624 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: 362 Temperature: 1.100000 Total energy: -950.955466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.955466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.755466 (E_RNA) where: Base-Base interactions energy: -558.824 where: short stacking energy: -238.703 Base-Backbone interact. energy: -1.101 local terms energy: -248.830601 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -62.078 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: 362 Temperature: 1.150000 Total energy: -931.318262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.318262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.118262 (E_RNA) where: Base-Base interactions energy: -546.050 where: short stacking energy: -215.614 Base-Backbone interact. energy: -1.556 local terms energy: -241.511499 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -62.548 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: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -857.177514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.177514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.777514 (E_RNA) where: Base-Base interactions energy: -472.594 where: short stacking energy: -205.246 Base-Backbone interact. energy: -0.012 local terms energy: -244.171499 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -57.116 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: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -834.700604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.700604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.100604 (E_RNA) where: Base-Base interactions energy: -481.737 where: short stacking energy: -184.185 Base-Backbone interact. energy: 1.484 local terms energy: -215.846730 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -47.393 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: 362 Temperature: 1.300000 Total energy: -785.465325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.465325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.065325 (E_RNA) where: Base-Base interactions energy: -440.837 where: short stacking energy: -178.232 Base-Backbone interact. energy: -1.679 local terms energy: -202.548623 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -54.995 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: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -778.696581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.696581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.896581 (E_RNA) where: Base-Base interactions energy: -419.324 where: short stacking energy: -168.056 Base-Backbone interact. energy: 1.093 local terms energy: -223.665410 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -48.366 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: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1061.526307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.526307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.326307 (E_RNA) where: Base-Base interactions energy: -640.706 where: short stacking energy: -259.065 Base-Backbone interact. energy: -0.901 local terms energy: -277.718681 where: bonds (distance) C4'-P energy: -59.627 bonds (distance) P-C4' energy: -61.973 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -75.642 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: 363 Temperature: 0.950000 Total energy: -1024.801280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.801280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.601280 (E_RNA) where: Base-Base interactions energy: -605.618 where: short stacking energy: -260.662 Base-Backbone interact. energy: 0.682 local terms energy: -277.664975 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -44.404 tors. eta vs tors. theta energy: -74.185 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: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1004.406879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.406879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.006879 (E_RNA) where: Base-Base interactions energy: -580.299 where: short stacking energy: -249.391 Base-Backbone interact. energy: 1.757 local terms energy: -285.464281 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -58.298 flat angles C4'-P-C4' energy: -59.033 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -70.964 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: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -944.257039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.257039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.857039 (E_RNA) where: Base-Base interactions energy: -553.754 where: short stacking energy: -226.289 Base-Backbone interact. energy: -0.150 local terms energy: -249.952419 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -66.966 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: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -972.148900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.148900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.948900 (E_RNA) where: Base-Base interactions energy: -564.174 where: short stacking energy: -239.925 Base-Backbone interact. energy: -1.040 local terms energy: -264.734778 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -74.152 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: 363 Temperature: 1.150000 Total energy: -932.845900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.845900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.645900 (E_RNA) where: Base-Base interactions energy: -543.925 where: short stacking energy: -231.449 Base-Backbone interact. energy: -0.956 local terms energy: -245.764380 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -62.910 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: 363 Temperature: 1.200000 Total energy: -806.372623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.372623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.172623 (E_RNA) where: Base-Base interactions energy: -463.824 where: short stacking energy: -172.191 Base-Backbone interact. energy: -1.327 local terms energy: -208.020955 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -850.097954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.097954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.497954 (E_RNA) where: Base-Base interactions energy: -472.777 where: short stacking energy: -202.058 Base-Backbone interact. energy: 0.046 local terms energy: -238.767083 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -56.183 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: 363 Temperature: 1.300000 Total energy: -806.727956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.727956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.727956 (E_RNA) where: Base-Base interactions energy: -441.760 where: short stacking energy: -184.492 Base-Backbone interact. energy: 3.548 local terms energy: -224.516186 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -56.098 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: 363 Temperature: 1.350000 Total energy: -791.482256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.482256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.682256 (E_RNA) where: Base-Base interactions energy: -460.102 where: short stacking energy: -178.264 Base-Backbone interact. energy: 0.824 local terms energy: -195.403972 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -38.645 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: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1060.433253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.433253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.433253 (E_RNA) where: Base-Base interactions energy: -626.908 where: short stacking energy: -266.206 Base-Backbone interact. energy: 2.807 local terms energy: -292.332275 where: bonds (distance) C4'-P energy: -57.338 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -48.591 tors. eta vs tors. theta energy: -80.118 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: 364 Temperature: 0.950000 Total energy: -1017.863364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.863364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.663364 (E_RNA) where: Base-Base interactions energy: -595.697 where: short stacking energy: -259.045 Base-Backbone interact. energy: -0.029 local terms energy: -279.937398 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -71.215 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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1002.626952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.626952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.026952 (E_RNA) where: Base-Base interactions energy: -581.185 where: short stacking energy: -233.550 Base-Backbone interact. energy: -0.930 local terms energy: -281.911267 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -59.271 flat angles C4'-P-C4' energy: -64.105 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -74.342 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: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -951.631508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.631508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.231508 (E_RNA) where: Base-Base interactions energy: -559.917 where: short stacking energy: -240.692 Base-Backbone interact. energy: -0.202 local terms energy: -251.111738 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -64.908 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: 364 Temperature: 1.100000 Total energy: -923.939593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.939593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.939593 (E_RNA) where: Base-Base interactions energy: -516.759 where: short stacking energy: -220.827 Base-Backbone interact. energy: 0.143 local terms energy: -263.323118 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -66.068 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: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -953.241037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.241037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.041037 (E_RNA) where: Base-Base interactions energy: -552.083 where: short stacking energy: -219.738 Base-Backbone interact. energy: -1.153 local terms energy: -257.804251 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -69.809 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: 364 Temperature: 1.200000 Total energy: -860.276189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.276189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.676189 (E_RNA) where: Base-Base interactions energy: -489.279 where: short stacking energy: -195.480 Base-Backbone interact. energy: -0.293 local terms energy: -232.103932 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -56.119 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: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -795.369397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.369397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.169397 (E_RNA) where: Base-Base interactions energy: -453.134 where: short stacking energy: -197.028 Base-Backbone interact. energy: -1.183 local terms energy: -207.852577 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -47.961 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: 364 Temperature: 1.300000 Total energy: -839.334827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.334827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.134827 (E_RNA) where: Base-Base interactions energy: -478.123 where: short stacking energy: -198.916 Base-Backbone interact. energy: -0.611 local terms energy: -218.400765 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -56.240 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: 364 Temperature: 1.350000 Total energy: -770.477788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.477788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.877788 (E_RNA) where: Base-Base interactions energy: -444.616 where: short stacking energy: -160.781 Base-Backbone interact. energy: 0.170 local terms energy: -187.431922 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -34.396 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: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1056.319545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.319545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.319545 (E_RNA) where: Base-Base interactions energy: -622.625 where: short stacking energy: -265.837 Base-Backbone interact. energy: -0.356 local terms energy: -289.339064 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -85.122 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: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1020.593605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.593605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.593605 (E_RNA) where: Base-Base interactions energy: -591.824 where: short stacking energy: -256.136 Base-Backbone interact. energy: -0.978 local terms energy: -283.791705 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -80.593 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: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1000.393378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.393378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.193378 (E_RNA) where: Base-Base interactions energy: -597.999 where: short stacking energy: -255.030 Base-Backbone interact. energy: -1.948 local terms energy: -258.246460 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -60.773 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -69.277 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: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -956.113808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.113808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.913808 (E_RNA) where: Base-Base interactions energy: -560.588 where: short stacking energy: -217.886 Base-Backbone interact. energy: -0.966 local terms energy: -252.360295 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -56.860 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: 365 Temperature: 1.100000 Total energy: -930.187331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.187331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.987331 (E_RNA) where: Base-Base interactions energy: -539.478 where: short stacking energy: -235.026 Base-Backbone interact. energy: 1.261 local terms energy: -249.770497 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -66.179 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: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -962.074430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.074430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.074430 (E_RNA) where: Base-Base interactions energy: -566.778 where: short stacking energy: -244.121 Base-Backbone interact. energy: -1.072 local terms energy: -250.224790 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -60.960 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -72.564 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: 365 Temperature: 1.200000 Total energy: -886.886582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.886582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.686582 (E_RNA) where: Base-Base interactions energy: -518.429 where: short stacking energy: -213.858 Base-Backbone interact. energy: 0.349 local terms energy: -226.607004 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -58.302 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: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -824.435898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.435898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.235898 (E_RNA) where: Base-Base interactions energy: -466.998 where: short stacking energy: -196.964 Base-Backbone interact. energy: -1.182 local terms energy: -214.055568 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -46.602 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: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -782.510311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.510311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.910311 (E_RNA) where: Base-Base interactions energy: -440.057 where: short stacking energy: -175.245 Base-Backbone interact. energy: -2.677 local terms energy: -201.175675 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -37.905 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: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -781.189559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.189559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.989559 (E_RNA) where: Base-Base interactions energy: -427.315 where: short stacking energy: -163.862 Base-Backbone interact. energy: -1.787 local terms energy: -209.886982 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -42.508 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: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1055.266005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.266005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.266005 (E_RNA) where: Base-Base interactions energy: -612.676 where: short stacking energy: -269.441 Base-Backbone interact. energy: -0.607 local terms energy: -297.983782 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -56.809 flat angles C4'-P-C4' energy: -59.628 flat angles P-C4'-P energy: -47.137 tors. eta vs tors. theta energy: -80.298 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: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1038.305552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.305552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.105552 (E_RNA) where: Base-Base interactions energy: -603.508 where: short stacking energy: -257.966 Base-Backbone interact. energy: -0.569 local terms energy: -292.028331 where: bonds (distance) C4'-P energy: -55.251 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -83.079 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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1020.789733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.789733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.189733 (E_RNA) where: Base-Base interactions energy: -606.131 where: short stacking energy: -251.516 Base-Backbone interact. energy: -0.669 local terms energy: -275.389203 where: bonds (distance) C4'-P energy: -53.767 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -73.556 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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -955.374214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.374214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.374214 (E_RNA) where: Base-Base interactions energy: -549.664 where: short stacking energy: -230.493 Base-Backbone interact. energy: 0.730 local terms energy: -262.440841 where: bonds (distance) C4'-P energy: -49.209 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -64.794 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: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -965.337723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.337723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.937723 (E_RNA) where: Base-Base interactions energy: -561.845 where: short stacking energy: -248.787 Base-Backbone interact. energy: 0.109 local terms energy: -263.201714 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -40.279 tors. eta vs tors. theta energy: -71.311 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: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -914.349912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.349912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.349912 (E_RNA) where: Base-Base interactions energy: -531.194 where: short stacking energy: -216.800 Base-Backbone interact. energy: 0.294 local terms energy: -248.450294 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -67.176 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: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -871.544039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.544039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.944039 (E_RNA) where: Base-Base interactions energy: -496.688 where: short stacking energy: -203.030 Base-Backbone interact. energy: -0.860 local terms energy: -235.395652 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -53.656 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: 366 Temperature: 1.250000 Total energy: -855.258978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.258978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.058978 (E_RNA) where: Base-Base interactions energy: -482.399 where: short stacking energy: -182.121 Base-Backbone interact. energy: 0.634 local terms energy: -231.293627 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -41.385 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: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -817.836286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.836286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.636286 (E_RNA) where: Base-Base interactions energy: -465.851 where: short stacking energy: -184.061 Base-Backbone interact. energy: -2.459 local terms energy: -207.326138 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -50.497 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: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -764.979586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.979586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.379586 (E_RNA) where: Base-Base interactions energy: -427.373 where: short stacking energy: -167.603 Base-Backbone interact. energy: 3.359 local terms energy: -202.365190 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -40.437 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: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1059.736780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.736780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.736780 (E_RNA) where: Base-Base interactions energy: -631.167 where: short stacking energy: -281.619 Base-Backbone interact. energy: 0.635 local terms energy: -285.204639 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -61.494 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -84.842 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: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1022.010517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.010517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.010517 (E_RNA) where: Base-Base interactions energy: -585.761 where: short stacking energy: -251.678 Base-Backbone interact. energy: -0.599 local terms energy: -291.650490 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -63.883 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -82.770 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: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -989.958965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.958965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.558965 (E_RNA) where: Base-Base interactions energy: -580.167 where: short stacking energy: -236.316 Base-Backbone interact. energy: -1.322 local terms energy: -268.069385 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -65.762 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: 367 Temperature: 1.050000 Total energy: -955.999884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.999884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.999884 (E_RNA) where: Base-Base interactions energy: -554.642 where: short stacking energy: -249.922 Base-Backbone interact. energy: -1.072 local terms energy: -256.285878 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -59.433 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -68.954 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: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -922.216843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.216843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.016843 (E_RNA) where: Base-Base interactions energy: -520.906 where: short stacking energy: -206.208 Base-Backbone interact. energy: -2.351 local terms energy: -256.759700 where: bonds (distance) C4'-P energy: -52.802 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -60.163 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -60.456 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: 367 Temperature: 1.150000 Total energy: -901.249348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.249348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.049348 (E_RNA) where: Base-Base interactions energy: -502.330 where: short stacking energy: -214.249 Base-Backbone interact. energy: -0.990 local terms energy: -255.729913 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -64.577 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: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -875.940601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.940601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.940601 (E_RNA) where: Base-Base interactions energy: -519.743 where: short stacking energy: -202.613 Base-Backbone interact. energy: -1.558 local terms energy: -210.639711 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -57.656 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -53.809 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: 367 Temperature: 1.250000 Total energy: -838.777372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.777372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.577372 (E_RNA) where: Base-Base interactions energy: -471.049 where: short stacking energy: -194.342 Base-Backbone interact. energy: -0.078 local terms energy: -225.450577 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -48.606 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: 367 Temperature: 1.300000 Total energy: -795.951284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.951284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.551284 (E_RNA) where: Base-Base interactions energy: -438.257 where: short stacking energy: -186.101 Base-Backbone interact. energy: 0.694 local terms energy: -217.988162 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -52.012 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: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -792.215244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.215244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.815244 (E_RNA) where: Base-Base interactions energy: -449.702 where: short stacking energy: -181.211 Base-Backbone interact. energy: -1.693 local terms energy: -200.420315 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -47.138 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: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1049.757958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.757958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.357958 (E_RNA) where: Base-Base interactions energy: -618.066 where: short stacking energy: -270.314 Base-Backbone interact. energy: -1.066 local terms energy: -290.225639 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -63.263 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -83.539 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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1051.686550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.686550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.486550 (E_RNA) where: Base-Base interactions energy: -625.651 where: short stacking energy: -250.830 Base-Backbone interact. energy: -0.944 local terms energy: -282.891221 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -62.851 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -77.312 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: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1000.911207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.911207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.911207 (E_RNA) where: Base-Base interactions energy: -590.634 where: short stacking energy: -256.175 Base-Backbone interact. energy: -0.528 local terms energy: -265.749653 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -73.502 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: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -976.732869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.732869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.732869 (E_RNA) where: Base-Base interactions energy: -577.781 where: short stacking energy: -234.542 Base-Backbone interact. energy: 0.783 local terms energy: -255.734778 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -67.401 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: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -940.004674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.004674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.804674 (E_RNA) where: Base-Base interactions energy: -546.009 where: short stacking energy: -237.886 Base-Backbone interact. energy: -0.288 local terms energy: -251.507040 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -66.121 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: 368 Temperature: 1.150000 Total energy: -901.208969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.208969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.608969 (E_RNA) where: Base-Base interactions energy: -526.149 where: short stacking energy: -218.541 Base-Backbone interact. energy: -0.686 local terms energy: -235.773666 where: bonds (distance) C4'-P energy: -48.998 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -60.307 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: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -880.299993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.299993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.099993 (E_RNA) where: Base-Base interactions energy: -506.435 where: short stacking energy: -217.805 Base-Backbone interact. energy: 0.339 local terms energy: -232.003038 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -53.653 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: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -816.955934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.955934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.755934 (E_RNA) where: Base-Base interactions energy: -466.708 where: short stacking energy: -195.604 Base-Backbone interact. energy: 2.569 local terms energy: -210.616948 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -47.301 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: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -838.017941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.017941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.417941 (E_RNA) where: Base-Base interactions energy: -480.649 where: short stacking energy: -205.723 Base-Backbone interact. energy: -1.631 local terms energy: -217.137708 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -55.312 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: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -782.161478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.161478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.961478 (E_RNA) where: Base-Base interactions energy: -438.743 where: short stacking energy: -179.562 Base-Backbone interact. energy: 2.593 local terms energy: -203.811339 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -46.923 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: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1066.898117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.898117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.698117 (E_RNA) where: Base-Base interactions energy: -626.758 where: short stacking energy: -270.168 Base-Backbone interact. energy: -0.613 local terms energy: -297.326776 where: bonds (distance) C4'-P energy: -55.479 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -86.742 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: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1050.484133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.484133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.084133 (E_RNA) where: Base-Base interactions energy: -633.685 where: short stacking energy: -256.485 Base-Backbone interact. energy: -0.666 local terms energy: -275.733515 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -62.509 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -80.512 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1004.046511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.046511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.446511 (E_RNA) where: Base-Base interactions energy: -594.199 where: short stacking energy: -248.535 Base-Backbone interact. energy: -1.889 local terms energy: -269.358553 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -73.686 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: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -986.952212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.952212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.752212 (E_RNA) where: Base-Base interactions energy: -591.575 where: short stacking energy: -249.120 Base-Backbone interact. energy: -0.602 local terms energy: -252.575494 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -76.399 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: 369 Temperature: 1.100000 Total energy: -917.835806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.835806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.635806 (E_RNA) where: Base-Base interactions energy: -539.110 where: short stacking energy: -230.992 Base-Backbone interact. energy: 0.732 local terms energy: -237.257816 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -55.464 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: 369 Temperature: 1.150000 Total energy: -898.789324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.789324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.589324 (E_RNA) where: Base-Base interactions energy: -518.901 where: short stacking energy: -205.578 Base-Backbone interact. energy: -1.706 local terms energy: -235.981447 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -57.595 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: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -885.250800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.250800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.850800 (E_RNA) where: Base-Base interactions energy: -495.520 where: short stacking energy: -202.432 Base-Backbone interact. energy: -0.504 local terms energy: -248.826562 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -55.956 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: 369 Temperature: 1.250000 Total energy: -811.935959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.935959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.735959 (E_RNA) where: Base-Base interactions energy: -453.457 where: short stacking energy: -186.323 Base-Backbone interact. energy: -0.876 local terms energy: -215.403432 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -49.783 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: 369 Temperature: 1.300000 Total energy: -818.656410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.656410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.056410 (E_RNA) where: Base-Base interactions energy: -488.903 where: short stacking energy: -211.296 Base-Backbone interact. energy: 2.000 local terms energy: -193.152739 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -56.180 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: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -776.338074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.338074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.938074 (E_RNA) where: Base-Base interactions energy: -434.983 where: short stacking energy: -176.134 Base-Backbone interact. energy: 2.937 local terms energy: -203.892361 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -46.221 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: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1066.930835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.930835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.930835 (E_RNA) where: Base-Base interactions energy: -636.613 where: short stacking energy: -261.650 Base-Backbone interact. energy: 0.008 local terms energy: -286.325234 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -85.447 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: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1032.299602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.299602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.899602 (E_RNA) where: Base-Base interactions energy: -614.773 where: short stacking energy: -274.705 Base-Backbone interact. energy: -0.516 local terms energy: -276.610768 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -59.486 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -82.001 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: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -997.721054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.721054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.521054 (E_RNA) where: Base-Base interactions energy: -597.491 where: short stacking energy: -242.847 Base-Backbone interact. energy: 0.527 local terms energy: -258.557543 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -60.975 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: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1004.473321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.473321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.473321 (E_RNA) where: Base-Base interactions energy: -597.038 where: short stacking energy: -265.995 Base-Backbone interact. energy: -0.197 local terms energy: -263.238244 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -75.674 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: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -921.770878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.770878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.570878 (E_RNA) where: Base-Base interactions energy: -546.097 where: short stacking energy: -198.518 Base-Backbone interact. energy: -1.303 local terms energy: -232.171253 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -52.245 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: 370 Temperature: 1.150000 Total energy: -897.443719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.443719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.243719 (E_RNA) where: Base-Base interactions energy: -513.907 where: short stacking energy: -210.934 Base-Backbone interact. energy: 0.099 local terms energy: -241.435176 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -61.751 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: 370 Temperature: 1.200000 Total energy: -878.316792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.316792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.916792 (E_RNA) where: Base-Base interactions energy: -496.289 where: short stacking energy: -202.313 Base-Backbone interact. energy: -0.756 local terms energy: -240.871320 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -56.934 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -51.749 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: 370 Temperature: 1.250000 Total energy: -782.674493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.674493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.474493 (E_RNA) where: Base-Base interactions energy: -438.126 where: short stacking energy: -182.638 Base-Backbone interact. energy: -0.155 local terms energy: -202.194223 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -42.458 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: 370 Temperature: 1.300000 Total energy: -823.782208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.782208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.982208 (E_RNA) where: Base-Base interactions energy: -461.472 where: short stacking energy: -194.121 Base-Backbone interact. energy: 2.041 local terms energy: -227.551246 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -56.711 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: 370 Temperature: 1.350000 Total energy: -813.592066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.592066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.392066 (E_RNA) where: Base-Base interactions energy: -448.802 where: short stacking energy: -173.776 Base-Backbone interact. energy: -1.286 local terms energy: -221.303719 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -45.078 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: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1075.662578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.662578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.462578 (E_RNA) where: Base-Base interactions energy: -629.152 where: short stacking energy: -266.988 Base-Backbone interact. energy: -0.822 local terms energy: -303.488537 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -59.638 flat angles C4'-P-C4' energy: -67.766 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -80.906 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: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1037.391480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.391480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.191480 (E_RNA) where: Base-Base interactions energy: -608.454 where: short stacking energy: -272.603 Base-Backbone interact. energy: -0.630 local terms energy: -286.107938 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -63.018 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -77.595 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: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -995.216073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.216073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.016073 (E_RNA) where: Base-Base interactions energy: -580.576 where: short stacking energy: -230.672 Base-Backbone interact. energy: 1.668 local terms energy: -274.107636 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -67.308 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: 371 Temperature: 1.050000 Total energy: -950.185315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.185315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.985315 (E_RNA) where: Base-Base interactions energy: -554.273 where: short stacking energy: -235.369 Base-Backbone interact. energy: -0.344 local terms energy: -253.367768 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -61.729 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -60.689 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: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -965.333957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.333957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.133957 (E_RNA) where: Base-Base interactions energy: -550.068 where: short stacking energy: -234.361 Base-Backbone interact. energy: -0.443 local terms energy: -272.622466 where: bonds (distance) C4'-P energy: -57.210 bonds (distance) P-C4' energy: -58.582 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -70.051 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: 371 Temperature: 1.150000 Total energy: -891.494795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.494795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.494795 (E_RNA) where: Base-Base interactions energy: -510.958 where: short stacking energy: -216.072 Base-Backbone interact. energy: -0.221 local terms energy: -236.315662 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -54.906 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: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -857.419390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.419390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.619390 (E_RNA) where: Base-Base interactions energy: -475.109 where: short stacking energy: -196.064 Base-Backbone interact. energy: -0.486 local terms energy: -245.023928 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -60.337 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: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -797.237249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.237249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.437249 (E_RNA) where: Base-Base interactions energy: -460.443 where: short stacking energy: -183.957 Base-Backbone interact. energy: -1.197 local terms energy: -198.797239 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -41.209 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: 371 Temperature: 1.300000 Total energy: -826.678597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.678597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.078597 (E_RNA) where: Base-Base interactions energy: -456.857 where: short stacking energy: -187.112 Base-Backbone interact. energy: -2.472 local terms energy: -228.750251 where: bonds (distance) C4'-P energy: -52.517 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -49.111 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: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -784.135541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.135541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.735541 (E_RNA) where: Base-Base interactions energy: -455.519 where: short stacking energy: -185.905 Base-Backbone interact. energy: 0.366 local terms energy: -197.582033 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -52.576 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: 372 Temperature: 0.900000 Total energy: -1064.971398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.971398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.971398 (E_RNA) where: Base-Base interactions energy: -628.956 where: short stacking energy: -252.774 Base-Backbone interact. energy: -0.955 local terms energy: -291.060858 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -73.795 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: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1041.659596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.659596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.259596 (E_RNA) where: Base-Base interactions energy: -618.937 where: short stacking energy: -266.786 Base-Backbone interact. energy: -0.104 local terms energy: -282.217847 where: bonds (distance) C4'-P energy: -57.728 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -60.591 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -73.572 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: 372 Temperature: 1.000000 Total energy: -972.467189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.467189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.267189 (E_RNA) where: Base-Base interactions energy: -565.294 where: short stacking energy: -232.377 Base-Backbone interact. energy: -1.275 local terms energy: -263.697932 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -64.267 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: 372 Temperature: 1.050000 Total energy: -961.609241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.609241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.409241 (E_RNA) where: Base-Base interactions energy: -567.647 where: short stacking energy: -237.177 Base-Backbone interact. energy: -0.682 local terms energy: -251.080062 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -63.943 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: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -952.167674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.167674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.167674 (E_RNA) where: Base-Base interactions energy: -556.546 where: short stacking energy: -235.747 Base-Backbone interact. energy: -0.825 local terms energy: -250.796378 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -69.021 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: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -902.735663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.735663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.335663 (E_RNA) where: Base-Base interactions energy: -534.864 where: short stacking energy: -229.791 Base-Backbone interact. energy: -1.305 local terms energy: -226.166573 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -57.515 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: 372 Temperature: 1.200000 Total energy: -883.081381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.081381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.081381 (E_RNA) where: Base-Base interactions energy: -520.342 where: short stacking energy: -208.644 Base-Backbone interact. energy: -0.187 local terms energy: -218.551891 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -54.068 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: 372 Temperature: 1.250000 Total energy: -770.029899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.029899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.029899 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -181.287 Base-Backbone interact. energy: 3.570 local terms energy: -199.599247 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -35.591 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: 372 Temperature: 1.300000 Total energy: -818.592840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.592840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.992840 (E_RNA) where: Base-Base interactions energy: -462.624 where: short stacking energy: -185.272 Base-Backbone interact. energy: -0.476 local terms energy: -216.893201 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -50.542 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: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -793.940899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.940899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.140899 (E_RNA) where: Base-Base interactions energy: -446.849 where: short stacking energy: -168.781 Base-Backbone interact. energy: -1.639 local terms energy: -208.652590 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -36.557 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: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1061.467317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.467317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.267317 (E_RNA) where: Base-Base interactions energy: -642.404 where: short stacking energy: -271.483 Base-Backbone interact. energy: 0.366 local terms energy: -277.228763 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -76.781 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: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1046.433424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.433424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.833424 (E_RNA) where: Base-Base interactions energy: -622.584 where: short stacking energy: -272.111 Base-Backbone interact. energy: -0.585 local terms energy: -284.664712 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -63.821 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -85.441 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: 373 Temperature: 1.000000 Total energy: -971.416584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.416584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.016584 (E_RNA) where: Base-Base interactions energy: -566.114 where: short stacking energy: -240.761 Base-Backbone interact. energy: 0.402 local terms energy: -265.305110 where: bonds (distance) C4'-P energy: -59.023 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -60.868 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -59.951 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: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -987.656599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.656599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.456599 (E_RNA) where: Base-Base interactions energy: -586.809 where: short stacking energy: -257.734 Base-Backbone interact. energy: 0.368 local terms energy: -259.015918 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -74.319 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -962.947004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.947004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.547004 (E_RNA) where: Base-Base interactions energy: -560.892 where: short stacking energy: -228.856 Base-Backbone interact. energy: 2.120 local terms energy: -263.775215 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -66.019 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: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -903.438220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.438220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.838220 (E_RNA) where: Base-Base interactions energy: -530.749 where: short stacking energy: -215.598 Base-Backbone interact. energy: 3.100 local terms energy: -237.189785 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -57.666 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: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -871.425823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.425823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.225823 (E_RNA) where: Base-Base interactions energy: -500.181 where: short stacking energy: -202.809 Base-Backbone interact. energy: -2.415 local terms energy: -226.629421 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -56.600 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: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -824.147051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.147051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.947051 (E_RNA) where: Base-Base interactions energy: -449.820 where: short stacking energy: -191.997 Base-Backbone interact. energy: -0.328 local terms energy: -231.798429 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -45.261 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: 373 Temperature: 1.300000 Total energy: -789.112886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.112886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.512886 (E_RNA) where: Base-Base interactions energy: -450.210 where: short stacking energy: -179.542 Base-Backbone interact. energy: -0.793 local terms energy: -199.509537 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -39.591 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: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -777.504465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.504465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.104465 (E_RNA) where: Base-Base interactions energy: -430.022 where: short stacking energy: -167.858 Base-Backbone interact. energy: 1.763 local terms energy: -208.845834 where: bonds (distance) C4'-P energy: -57.114 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -47.541 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: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1066.467502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.467502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.267502 (E_RNA) where: Base-Base interactions energy: -652.487 where: short stacking energy: -273.722 Base-Backbone interact. energy: -1.106 local terms energy: -270.674928 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -56.224 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -81.991 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: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1047.331651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.331651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.331651 (E_RNA) where: Base-Base interactions energy: -624.636 where: short stacking energy: -268.122 Base-Backbone interact. energy: 1.000 local terms energy: -279.695774 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -41.442 tors. eta vs tors. theta energy: -75.700 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: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1000.082037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.082037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.682037 (E_RNA) where: Base-Base interactions energy: -594.767 where: short stacking energy: -233.763 Base-Backbone interact. energy: -0.313 local terms energy: -264.601743 where: bonds (distance) C4'-P energy: -57.856 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -63.598 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -64.019 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: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -957.122374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.122374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.122374 (E_RNA) where: Base-Base interactions energy: -532.607 where: short stacking energy: -247.821 Base-Backbone interact. energy: -1.098 local terms energy: -279.416447 where: bonds (distance) C4'-P energy: -54.271 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -73.748 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: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -967.631380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.631380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.431380 (E_RNA) where: Base-Base interactions energy: -569.675 where: short stacking energy: -246.622 Base-Backbone interact. energy: -0.287 local terms energy: -255.469088 where: bonds (distance) C4'-P energy: -57.680 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -68.228 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: 374 Temperature: 1.150000 Total energy: -879.131605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.131605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.131605 (E_RNA) where: Base-Base interactions energy: -493.042 where: short stacking energy: -208.356 Base-Backbone interact. energy: -0.433 local terms energy: -241.656762 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -58.789 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: 374 Temperature: 1.200000 Total energy: -883.662293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.662293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.062293 (E_RNA) where: Base-Base interactions energy: -520.007 where: short stacking energy: -217.135 Base-Backbone interact. energy: -1.036 local terms energy: -224.019223 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -59.834 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: 374 Temperature: 1.250000 Total energy: -822.638552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.638552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.238552 (E_RNA) where: Base-Base interactions energy: -468.846 where: short stacking energy: -184.792 Base-Backbone interact. energy: -0.451 local terms energy: -212.941375 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -50.659 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: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -804.600704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.600704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.200704 (E_RNA) where: Base-Base interactions energy: -445.606 where: short stacking energy: -186.537 Base-Backbone interact. energy: -0.410 local terms energy: -218.184959 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -53.339 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: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -778.597215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.597215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.197215 (E_RNA) where: Base-Base interactions energy: -440.928 where: short stacking energy: -188.939 Base-Backbone interact. energy: 1.670 local terms energy: -198.939223 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -42.198 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: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1067.649613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.649613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.649613 (E_RNA) where: Base-Base interactions energy: -628.540 where: short stacking energy: -268.373 Base-Backbone interact. energy: -2.187 local terms energy: -292.922783 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -59.774 flat angles P-C4'-P energy: -49.122 tors. eta vs tors. theta energy: -83.696 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1046.003630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.003630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.803630 (E_RNA) where: Base-Base interactions energy: -611.489 where: short stacking energy: -270.101 Base-Backbone interact. energy: -0.910 local terms energy: -291.404457 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -61.065 flat angles C4'-P-C4' energy: -64.094 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -82.517 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: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1009.905343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.905343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.905343 (E_RNA) where: Base-Base interactions energy: -590.214 where: short stacking energy: -248.243 Base-Backbone interact. energy: -0.663 local terms energy: -275.029058 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -65.582 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -69.443 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: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -991.663972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.663972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.663972 (E_RNA) where: Base-Base interactions energy: -578.595 where: short stacking energy: -240.985 Base-Backbone interact. energy: -1.373 local terms energy: -267.695236 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -64.899 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -67.281 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: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -979.492927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.492927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.492927 (E_RNA) where: Base-Base interactions energy: -569.112 where: short stacking energy: -253.001 Base-Backbone interact. energy: -0.806 local terms energy: -265.574918 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -59.812 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -76.457 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: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -902.818832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.818832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.618832 (E_RNA) where: Base-Base interactions energy: -514.158 where: short stacking energy: -217.667 Base-Backbone interact. energy: 1.954 local terms energy: -248.414806 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -67.614 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: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -881.766067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.766067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.166067 (E_RNA) where: Base-Base interactions energy: -507.340 where: short stacking energy: -213.975 Base-Backbone interact. energy: -0.610 local terms energy: -235.215938 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -55.112 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -70.461 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: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -842.730595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.730595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.130595 (E_RNA) where: Base-Base interactions energy: -460.887 where: short stacking energy: -203.996 Base-Backbone interact. energy: 1.228 local terms energy: -244.471833 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -65.212 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: 375 Temperature: 1.300000 Total energy: -843.722361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.722361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.522361 (E_RNA) where: Base-Base interactions energy: -477.306 where: short stacking energy: -190.892 Base-Backbone interact. energy: 0.505 local terms energy: -224.721372 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -56.412 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: 375 Temperature: 1.350000 Total energy: -761.865051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.865051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.465051 (E_RNA) where: Base-Base interactions energy: -437.809 where: short stacking energy: -169.187 Base-Backbone interact. energy: -1.267 local terms energy: -182.388121 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -36.392 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: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1072.164430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.164430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.164430 (E_RNA) where: Base-Base interactions energy: -625.400 where: short stacking energy: -275.105 Base-Backbone interact. energy: -0.995 local terms energy: -301.770160 where: bonds (distance) C4'-P energy: -54.808 bonds (distance) P-C4' energy: -62.340 flat angles C4'-P-C4' energy: -59.490 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -83.627 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: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1057.455195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.455195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.855195 (E_RNA) where: Base-Base interactions energy: -639.098 where: short stacking energy: -273.479 Base-Backbone interact. energy: -0.856 local terms energy: -278.901617 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -74.969 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: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -992.472681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.472681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.472681 (E_RNA) where: Base-Base interactions energy: -579.829 where: short stacking energy: -240.802 Base-Backbone interact. energy: 0.485 local terms energy: -269.128813 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -59.227 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -67.603 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: 376 Temperature: 1.050000 Total energy: -974.831503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.831503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.631503 (E_RNA) where: Base-Base interactions energy: -573.288 where: short stacking energy: -235.141 Base-Backbone interact. energy: -0.359 local terms energy: -258.984378 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -77.991 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: 376 Temperature: 1.100000 Total energy: -966.629017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.629017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.429017 (E_RNA) where: Base-Base interactions energy: -566.443 where: short stacking energy: -233.664 Base-Backbone interact. energy: -0.234 local terms energy: -257.751935 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -72.607 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: 376 Temperature: 1.150000 Total energy: -914.313378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.313378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.113378 (E_RNA) where: Base-Base interactions energy: -535.440 where: short stacking energy: -211.694 Base-Backbone interact. energy: -0.506 local terms energy: -236.168034 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -60.481 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: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -834.284001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.284001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.084001 (E_RNA) where: Base-Base interactions energy: -473.379 where: short stacking energy: -199.857 Base-Backbone interact. energy: 0.085 local terms energy: -218.789590 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -49.344 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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -843.056301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.056301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.656301 (E_RNA) where: Base-Base interactions energy: -488.735 where: short stacking energy: -218.418 Base-Backbone interact. energy: -0.659 local terms energy: -213.261931 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -55.647 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: 376 Temperature: 1.300000 Total energy: -780.994268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.994268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.194268 (E_RNA) where: Base-Base interactions energy: -439.192 where: short stacking energy: -170.290 Base-Backbone interact. energy: 2.862 local terms energy: -207.865039 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -47.892 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: 376 Temperature: 1.350000 Total energy: -757.985655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.985655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.785655 (E_RNA) where: Base-Base interactions energy: -417.923 where: short stacking energy: -162.436 Base-Backbone interact. energy: 0.614 local terms energy: -198.476485 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -41.232 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: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1055.757355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.757355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.557355 (E_RNA) where: Base-Base interactions energy: -627.098 where: short stacking energy: -283.423 Base-Backbone interact. energy: 3.581 local terms energy: -290.040353 where: bonds (distance) C4'-P energy: -62.334 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -84.194 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: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1051.133995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.133995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.933995 (E_RNA) where: Base-Base interactions energy: -621.337 where: short stacking energy: -262.234 Base-Backbone interact. energy: -1.234 local terms energy: -286.363739 where: bonds (distance) C4'-P energy: -56.995 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -60.463 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -75.426 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: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1017.747521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.747521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.547521 (E_RNA) where: Base-Base interactions energy: -595.737 where: short stacking energy: -251.351 Base-Backbone interact. energy: -2.690 local terms energy: -277.121038 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -80.289 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: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -987.362278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.362278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.162278 (E_RNA) where: Base-Base interactions energy: -575.859 where: short stacking energy: -231.770 Base-Backbone interact. energy: 0.214 local terms energy: -269.517338 where: bonds (distance) C4'-P energy: -54.686 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -70.533 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: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -977.019468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.019468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.219468 (E_RNA) where: Base-Base interactions energy: -595.203 where: short stacking energy: -247.994 Base-Backbone interact. energy: -1.563 local terms energy: -243.453403 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -74.067 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: 377 Temperature: 1.150000 Total energy: -922.345522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.345522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.345522 (E_RNA) where: Base-Base interactions energy: -546.279 where: short stacking energy: -217.315 Base-Backbone interact. energy: -0.372 local terms energy: -231.694442 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -52.132 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -66.617 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: 377 Temperature: 1.200000 Total energy: -843.663710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.663710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.263710 (E_RNA) where: Base-Base interactions energy: -481.707 where: short stacking energy: -199.457 Base-Backbone interact. energy: 2.323 local terms energy: -223.879538 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -48.255 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: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -820.226747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.226747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.026747 (E_RNA) where: Base-Base interactions energy: -478.129 where: short stacking energy: -182.641 Base-Backbone interact. energy: 1.754 local terms energy: -201.651292 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -48.576 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: 377 Temperature: 1.300000 Total energy: -814.646300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.646300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.846300 (E_RNA) where: Base-Base interactions energy: -465.671 where: short stacking energy: -199.526 Base-Backbone interact. energy: -1.355 local terms energy: -210.820573 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -52.881 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: 377 Temperature: 1.350000 Total energy: -769.608812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.608812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.608812 (E_RNA) where: Base-Base interactions energy: -419.897 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.190 local terms energy: -205.522126 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -37.815 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: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1065.114876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.114876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.914876 (E_RNA) where: Base-Base interactions energy: -631.943 where: short stacking energy: -260.324 Base-Backbone interact. energy: -1.257 local terms energy: -289.715151 where: bonds (distance) C4'-P energy: -60.222 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -43.092 tors. eta vs tors. theta energy: -78.814 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: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1037.494266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.494266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.494266 (E_RNA) where: Base-Base interactions energy: -617.606 where: short stacking energy: -275.152 Base-Backbone interact. energy: -0.314 local terms energy: -275.573643 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -61.631 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -74.773 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: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -994.496744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.496744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.296744 (E_RNA) where: Base-Base interactions energy: -573.411 where: short stacking energy: -246.710 Base-Backbone interact. energy: 5.760 local terms energy: -284.645928 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -69.593 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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -979.255613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.255613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.255613 (E_RNA) where: Base-Base interactions energy: -579.649 where: short stacking energy: -231.383 Base-Backbone interact. energy: -2.893 local terms energy: -252.714137 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -68.777 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: 378 Temperature: 1.100000 Total energy: -967.472079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.472079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.472079 (E_RNA) where: Base-Base interactions energy: -576.636 where: short stacking energy: -238.880 Base-Backbone interact. energy: 1.712 local terms energy: -248.547780 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -57.466 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -71.649 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: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -967.412848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.412848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.212848 (E_RNA) where: Base-Base interactions energy: -573.454 where: short stacking energy: -249.655 Base-Backbone interact. energy: -0.639 local terms energy: -251.119575 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -71.121 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: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -854.120848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.120848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.720848 (E_RNA) where: Base-Base interactions energy: -477.362 where: short stacking energy: -192.548 Base-Backbone interact. energy: -2.228 local terms energy: -234.131226 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -54.146 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -52.912 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: 378 Temperature: 1.250000 Total energy: -804.180732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.180732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.780732 (E_RNA) where: Base-Base interactions energy: -475.721 where: short stacking energy: -200.514 Base-Backbone interact. energy: 0.138 local terms energy: -188.198279 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -54.740 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: 378 Temperature: 1.300000 Total energy: -828.917793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.917793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.917793 (E_RNA) where: Base-Base interactions energy: -489.869 where: short stacking energy: -193.945 Base-Backbone interact. energy: -1.032 local terms energy: -203.016798 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -56.075 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: 378 Temperature: 1.350000 Total energy: -772.205522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.205522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.805522 (E_RNA) where: Base-Base interactions energy: -424.864 where: short stacking energy: -165.741 Base-Backbone interact. energy: -1.652 local terms energy: -205.289595 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -44.398 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: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1065.425637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.425637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.225637 (E_RNA) where: Base-Base interactions energy: -634.478 where: short stacking energy: -270.847 Base-Backbone interact. energy: -0.507 local terms energy: -288.240551 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -66.400 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -79.347 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: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1038.237891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.237891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.237891 (E_RNA) where: Base-Base interactions energy: -607.818 where: short stacking energy: -266.003 Base-Backbone interact. energy: -0.349 local terms energy: -286.071130 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -41.265 tors. eta vs tors. theta energy: -84.617 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: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -971.616380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.616380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.616380 (E_RNA) where: Base-Base interactions energy: -561.113 where: short stacking energy: -235.362 Base-Backbone interact. energy: 2.677 local terms energy: -269.179660 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -67.894 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: 379 Temperature: 1.050000 Total energy: -975.207263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.207263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.607263 (E_RNA) where: Base-Base interactions energy: -568.701 where: short stacking energy: -238.414 Base-Backbone interact. energy: 1.364 local terms energy: -269.271017 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -62.562 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -70.542 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: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -953.533239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.533239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.533239 (E_RNA) where: Base-Base interactions energy: -562.625 where: short stacking energy: -241.289 Base-Backbone interact. energy: 0.908 local terms energy: -247.816343 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -71.896 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: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -941.096306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.096306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.896306 (E_RNA) where: Base-Base interactions energy: -556.366 where: short stacking energy: -224.178 Base-Backbone interact. energy: -0.347 local terms energy: -242.183020 where: bonds (distance) C4'-P energy: -52.753 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -68.951 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: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -871.769006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.769006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.769006 (E_RNA) where: Base-Base interactions energy: -508.766 where: short stacking energy: -215.192 Base-Backbone interact. energy: -0.410 local terms energy: -218.593100 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -56.155 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: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -844.479412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.479412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.079412 (E_RNA) where: Base-Base interactions energy: -472.608 where: short stacking energy: -199.615 Base-Backbone interact. energy: -1.466 local terms energy: -230.005812 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -58.085 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -62.016 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: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -787.242777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.242777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.242777 (E_RNA) where: Base-Base interactions energy: -457.403 where: short stacking energy: -180.090 Base-Backbone interact. energy: -0.660 local terms energy: -185.179240 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -41.553 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: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -776.411121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.411121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.411121 (E_RNA) where: Base-Base interactions energy: -433.559 where: short stacking energy: -177.913 Base-Backbone interact. energy: -1.185 local terms energy: -206.666600 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -40.947 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: 380 Temperature: 0.900000 Total energy: -1065.242031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.242031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.842031 (E_RNA) where: Base-Base interactions energy: -630.398 where: short stacking energy: -266.992 Base-Backbone interact. energy: 5.181 local terms energy: -299.625270 where: bonds (distance) C4'-P energy: -57.748 bonds (distance) P-C4' energy: -56.175 flat angles C4'-P-C4' energy: -64.058 flat angles P-C4'-P energy: -44.997 tors. eta vs tors. theta energy: -76.648 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: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1044.770584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.770584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.570584 (E_RNA) where: Base-Base interactions energy: -610.161 where: short stacking energy: -268.673 Base-Backbone interact. energy: -1.021 local terms energy: -291.388265 where: bonds (distance) C4'-P energy: -59.518 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -80.909 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: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -989.232069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.232069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.032069 (E_RNA) where: Base-Base interactions energy: -585.675 where: short stacking energy: -253.280 Base-Backbone interact. energy: -0.912 local terms energy: -260.444629 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -68.790 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -74.921 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: 380 Temperature: 1.050000 Total energy: -982.460368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.460368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.260368 (E_RNA) where: Base-Base interactions energy: -563.383 where: short stacking energy: -253.634 Base-Backbone interact. energy: 1.108 local terms energy: -277.985017 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -78.552 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: 380 Temperature: 1.100000 Total energy: -943.037934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.037934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.837934 (E_RNA) where: Base-Base interactions energy: -549.547 where: short stacking energy: -230.292 Base-Backbone interact. energy: -1.124 local terms energy: -250.167711 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -62.379 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -69.560 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: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -925.351167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.351167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.151167 (E_RNA) where: Base-Base interactions energy: -533.062 where: short stacking energy: -230.305 Base-Backbone interact. energy: 0.791 local terms energy: -250.880300 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -71.232 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: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -894.528473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.528473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.128473 (E_RNA) where: Base-Base interactions energy: -522.445 where: short stacking energy: -225.525 Base-Backbone interact. energy: 1.945 local terms energy: -233.629277 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -67.518 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: 380 Temperature: 1.250000 Total energy: -798.928793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.928793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.728793 (E_RNA) where: Base-Base interactions energy: -435.946 where: short stacking energy: -179.215 Base-Backbone interact. energy: -0.577 local terms energy: -220.205928 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -45.031 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: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -788.888005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.888005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.888005 (E_RNA) where: Base-Base interactions energy: -438.778 where: short stacking energy: -161.547 Base-Backbone interact. energy: -1.532 local terms energy: -213.578971 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -43.962 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: 380 Temperature: 1.350000 Total energy: -767.048236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.048236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.848236 (E_RNA) where: Base-Base interactions energy: -437.238 where: short stacking energy: -177.942 Base-Backbone interact. energy: -1.204 local terms energy: -186.406650 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -40.439 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: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1086.023470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.023470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.023470 (E_RNA) where: Base-Base interactions energy: -641.636 where: short stacking energy: -265.895 Base-Backbone interact. energy: 0.432 local terms energy: -300.820073 where: bonds (distance) C4'-P energy: -58.967 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -65.563 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -80.566 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: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1031.176181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.176181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.176181 (E_RNA) where: Base-Base interactions energy: -598.363 where: short stacking energy: -270.484 Base-Backbone interact. energy: -0.462 local terms energy: -288.351767 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -44.211 tors. eta vs tors. theta energy: -79.880 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: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -979.245903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.245903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.045903 (E_RNA) where: Base-Base interactions energy: -554.538 where: short stacking energy: -237.124 Base-Backbone interact. energy: -0.345 local terms energy: -282.162931 where: bonds (distance) C4'-P energy: -54.123 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -61.671 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -74.469 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: 381 Temperature: 1.050000 Total energy: -968.488718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.488718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.288718 (E_RNA) where: Base-Base interactions energy: -562.795 where: short stacking energy: -246.990 Base-Backbone interact. energy: -0.142 local terms energy: -263.352235 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -76.688 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: 381 Temperature: 1.100000 Total energy: -927.994379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.994379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.994379 (E_RNA) where: Base-Base interactions energy: -536.986 where: short stacking energy: -226.198 Base-Backbone interact. energy: 2.199 local terms energy: -249.207210 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -66.753 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: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -936.228021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.228021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.828021 (E_RNA) where: Base-Base interactions energy: -540.840 where: short stacking energy: -238.292 Base-Backbone interact. energy: 0.485 local terms energy: -255.472859 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -68.299 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: 381 Temperature: 1.200000 Total energy: -858.054087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.054087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.454087 (E_RNA) where: Base-Base interactions energy: -478.863 where: short stacking energy: -197.060 Base-Backbone interact. energy: 0.126 local terms energy: -240.716950 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -60.502 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: 381 Temperature: 1.250000 Total energy: -830.517525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.517525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.117525 (E_RNA) where: Base-Base interactions energy: -472.503 where: short stacking energy: -198.999 Base-Backbone interact. energy: 1.663 local terms energy: -219.277017 where: bonds (distance) C4'-P energy: -56.996 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.980 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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -829.952513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.952513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.152513 (E_RNA) where: Base-Base interactions energy: -460.855 where: short stacking energy: -190.517 Base-Backbone interact. energy: -0.037 local terms energy: -232.260854 where: bonds (distance) C4'-P energy: -59.254 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -61.782 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: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -759.764426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.764426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.564426 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -159.814 Base-Backbone interact. energy: 0.378 local terms energy: -199.734837 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -30.252 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: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1046.156281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.156281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.156281 (E_RNA) where: Base-Base interactions energy: -612.861 where: short stacking energy: -274.488 Base-Backbone interact. energy: -0.188 local terms energy: -289.106905 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -63.577 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -87.394 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: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1037.415463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.415463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.415463 (E_RNA) where: Base-Base interactions energy: -611.952 where: short stacking energy: -269.936 Base-Backbone interact. energy: 0.416 local terms energy: -281.879570 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -59.772 flat angles C4'-P-C4' energy: -60.754 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -79.087 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1020.953912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.953912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.753912 (E_RNA) where: Base-Base interactions energy: -597.309 where: short stacking energy: -258.594 Base-Backbone interact. energy: 0.004 local terms energy: -281.448965 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -55.354 flat angles C4'-P-C4' energy: -59.151 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -79.570 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: 382 Temperature: 1.050000 Total energy: -960.635079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.635079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.635079 (E_RNA) where: Base-Base interactions energy: -559.401 where: short stacking energy: -224.928 Base-Backbone interact. energy: -2.368 local terms energy: -254.866526 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -68.186 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: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -960.227218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.227218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.227218 (E_RNA) where: Base-Base interactions energy: -554.986 where: short stacking energy: -243.483 Base-Backbone interact. energy: -0.264 local terms energy: -260.976988 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -71.731 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: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -914.740125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.740125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.740125 (E_RNA) where: Base-Base interactions energy: -512.781 where: short stacking energy: -220.302 Base-Backbone interact. energy: 2.137 local terms energy: -260.096754 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -64.960 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -69.477 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: 382 Temperature: 1.200000 Total energy: -868.889845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.889845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.289845 (E_RNA) where: Base-Base interactions energy: -505.171 where: short stacking energy: -225.197 Base-Backbone interact. energy: -0.459 local terms energy: -224.659707 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -56.875 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: 382 Temperature: 1.250000 Total energy: -856.503531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.503531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.503531 (E_RNA) where: Base-Base interactions energy: -458.644 where: short stacking energy: -194.735 Base-Backbone interact. energy: 1.188 local terms energy: -255.047662 where: bonds (distance) C4'-P energy: -57.392 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -57.132 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: 382 Temperature: 1.300000 Total energy: -820.930722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.930722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.330722 (E_RNA) where: Base-Base interactions energy: -475.182 where: short stacking energy: -180.425 Base-Backbone interact. energy: -0.321 local terms energy: -206.827421 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -46.849 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: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -739.024752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.024752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.224752 (E_RNA) where: Base-Base interactions energy: -400.887 where: short stacking energy: -153.926 Base-Backbone interact. energy: 1.508 local terms energy: -202.845545 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -55.623 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -27.490 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: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1045.130928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.130928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.130928 (E_RNA) where: Base-Base interactions energy: -591.031 where: short stacking energy: -243.570 Base-Backbone interact. energy: 1.884 local terms energy: -311.984218 where: bonds (distance) C4'-P energy: -62.669 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -68.160 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -83.978 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: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1046.919876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.919876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.919876 (E_RNA) where: Base-Base interactions energy: -616.055 where: short stacking energy: -276.850 Base-Backbone interact. energy: -3.079 local terms energy: -283.785738 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -57.965 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -82.485 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: 383 Temperature: 1.000000 Total energy: -1027.704351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.704351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.504351 (E_RNA) where: Base-Base interactions energy: -600.407 where: short stacking energy: -267.445 Base-Backbone interact. energy: -1.160 local terms energy: -283.937494 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -54.719 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -81.637 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: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -978.778892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.778892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.578892 (E_RNA) where: Base-Base interactions energy: -552.305 where: short stacking energy: -241.904 Base-Backbone interact. energy: -0.899 local terms energy: -283.374837 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -61.271 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -77.702 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: 383 Temperature: 1.100000 Total energy: -936.573909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.573909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.573909 (E_RNA) where: Base-Base interactions energy: -543.726 where: short stacking energy: -226.353 Base-Backbone interact. energy: 0.134 local terms energy: -248.982314 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -60.468 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: 383 Temperature: 1.150000 Total energy: -930.633534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.633534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.033534 (E_RNA) where: Base-Base interactions energy: -550.734 where: short stacking energy: -236.147 Base-Backbone interact. energy: 0.083 local terms energy: -241.382439 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -54.662 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -58.286 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: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -844.290943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.290943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.690943 (E_RNA) where: Base-Base interactions energy: -474.087 where: short stacking energy: -185.752 Base-Backbone interact. energy: 1.239 local terms energy: -232.843388 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -58.087 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: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -840.575950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.575950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.575950 (E_RNA) where: Base-Base interactions energy: -473.799 where: short stacking energy: -201.083 Base-Backbone interact. energy: -0.422 local terms energy: -222.355277 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -54.222 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: 383 Temperature: 1.300000 Total energy: -783.392694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.392694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.792694 (E_RNA) where: Base-Base interactions energy: -441.827 where: short stacking energy: -179.916 Base-Backbone interact. energy: 0.217 local terms energy: -203.182750 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -48.068 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: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -781.015504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.015504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.015504 (E_RNA) where: Base-Base interactions energy: -437.136 where: short stacking energy: -191.960 Base-Backbone interact. energy: 2.208 local terms energy: -202.087752 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -51.743 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: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1050.131556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.131556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.531556 (E_RNA) where: Base-Base interactions energy: -619.628 where: short stacking energy: -260.477 Base-Backbone interact. energy: -1.404 local terms energy: -290.499638 where: bonds (distance) C4'-P energy: -56.544 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -61.095 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -82.578 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: 384 Temperature: 0.950000 Total energy: -1011.063549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.063549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.063549 (E_RNA) where: Base-Base interactions energy: -576.823 where: short stacking energy: -243.384 Base-Backbone interact. energy: -0.003 local terms energy: -290.238017 where: bonds (distance) C4'-P energy: -63.756 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -44.296 tors. eta vs tors. theta energy: -72.213 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: 384 Temperature: 1.000000 Total energy: -1016.756064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.756064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.756064 (E_RNA) where: Base-Base interactions energy: -598.615 where: short stacking energy: -270.670 Base-Backbone interact. energy: -0.306 local terms energy: -273.835566 where: bonds (distance) C4'-P energy: -51.092 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -83.253 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: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -982.897904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.897904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.497904 (E_RNA) where: Base-Base interactions energy: -569.423 where: short stacking energy: -239.842 Base-Backbone interact. energy: 0.697 local terms energy: -273.772578 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -74.208 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: 384 Temperature: 1.100000 Total energy: -940.988089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.988089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.588089 (E_RNA) where: Base-Base interactions energy: -536.800 where: short stacking energy: -225.584 Base-Backbone interact. energy: -2.474 local terms energy: -261.314703 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -67.355 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: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -902.888918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.888918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.688918 (E_RNA) where: Base-Base interactions energy: -519.225 where: short stacking energy: -209.925 Base-Backbone interact. energy: -2.099 local terms energy: -239.364868 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -67.310 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: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -897.901418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.901418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.301418 (E_RNA) where: Base-Base interactions energy: -516.435 where: short stacking energy: -195.500 Base-Backbone interact. energy: -0.561 local terms energy: -242.305526 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -61.226 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: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -811.645754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.645754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.445754 (E_RNA) where: Base-Base interactions energy: -468.728 where: short stacking energy: -196.051 Base-Backbone interact. energy: 0.340 local terms energy: -201.057791 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -42.557 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: 384 Temperature: 1.300000 Total energy: -826.575315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.575315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.375315 (E_RNA) where: Base-Base interactions energy: -438.986 where: short stacking energy: -185.460 Base-Backbone interact. energy: 0.199 local terms energy: -245.588005 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -45.558 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: 384 Temperature: 1.350000 Total energy: -769.876321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.876321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.876321 (E_RNA) where: Base-Base interactions energy: -431.732 where: short stacking energy: -174.347 Base-Backbone interact. energy: 2.322 local terms energy: -196.466319 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -55.077 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: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1057.891271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.891271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.491271 (E_RNA) where: Base-Base interactions energy: -631.739 where: short stacking energy: -264.430 Base-Backbone interact. energy: -1.222 local terms energy: -284.529817 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -59.167 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -77.277 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: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1032.587161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.587161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.987161 (E_RNA) where: Base-Base interactions energy: -617.284 where: short stacking energy: -240.494 Base-Backbone interact. energy: 0.834 local terms energy: -277.537534 where: bonds (distance) C4'-P energy: -61.707 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -64.746 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: 385 Temperature: 1.000000 Total energy: -1014.980397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.980397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.780397 (E_RNA) where: Base-Base interactions energy: -590.633 where: short stacking energy: -251.588 Base-Backbone interact. energy: -0.766 local terms energy: -281.381272 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -58.807 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -82.779 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: 385 Temperature: 1.050000 Total energy: -970.120954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.120954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.920954 (E_RNA) where: Base-Base interactions energy: -561.442 where: short stacking energy: -250.291 Base-Backbone interact. energy: -0.687 local terms energy: -265.791383 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -76.106 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -975.869705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.869705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.669705 (E_RNA) where: Base-Base interactions energy: -567.318 where: short stacking energy: -257.238 Base-Backbone interact. energy: 0.134 local terms energy: -266.484998 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -82.330 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: 385 Temperature: 1.150000 Total energy: -900.238974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.238974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.238974 (E_RNA) where: Base-Base interactions energy: -504.360 where: short stacking energy: -207.701 Base-Backbone interact. energy: -0.815 local terms energy: -251.063602 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -66.255 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: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -881.072928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.072928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.872928 (E_RNA) where: Base-Base interactions energy: -515.185 where: short stacking energy: -215.928 Base-Backbone interact. energy: 0.630 local terms energy: -224.317451 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -53.674 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: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -819.655400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.655400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.455400 (E_RNA) where: Base-Base interactions energy: -461.141 where: short stacking energy: -187.781 Base-Backbone interact. energy: -0.890 local terms energy: -215.423532 where: bonds (distance) C4'-P energy: -56.690 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -43.840 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: 385 Temperature: 1.300000 Total energy: -829.548130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.548130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.948130 (E_RNA) where: Base-Base interactions energy: -467.311 where: short stacking energy: -202.364 Base-Backbone interact. energy: 1.492 local terms energy: -225.129457 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -52.699 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: 385 Temperature: 1.350000 Total energy: -770.841879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.841879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.241879 (E_RNA) where: Base-Base interactions energy: -425.538 where: short stacking energy: -173.106 Base-Backbone interact. energy: -0.703 local terms energy: -206.001425 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -46.202 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: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1065.402189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.402189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.202189 (E_RNA) where: Base-Base interactions energy: -626.835 where: short stacking energy: -261.200 Base-Backbone interact. energy: -1.287 local terms energy: -295.080876 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -71.097 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -74.908 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: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1033.745935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.745935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.745935 (E_RNA) where: Base-Base interactions energy: -609.884 where: short stacking energy: -262.748 Base-Backbone interact. energy: -0.154 local terms energy: -279.708093 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -58.148 flat angles C4'-P-C4' energy: -58.848 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -74.360 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: 386 Temperature: 1.000000 Total energy: -1002.929309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.929309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.729309 (E_RNA) where: Base-Base interactions energy: -578.843 where: short stacking energy: -255.286 Base-Backbone interact. energy: 2.957 local terms energy: -284.843038 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -58.578 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -77.257 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: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -958.945681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.945681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.745681 (E_RNA) where: Base-Base interactions energy: -566.950 where: short stacking energy: -235.448 Base-Backbone interact. energy: -0.415 local terms energy: -249.380234 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -67.131 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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -962.171773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.171773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.971773 (E_RNA) where: Base-Base interactions energy: -563.777 where: short stacking energy: -247.175 Base-Backbone interact. energy: -0.292 local terms energy: -255.902634 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -74.730 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: 386 Temperature: 1.150000 Total energy: -915.938169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.938169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.338169 (E_RNA) where: Base-Base interactions energy: -517.652 where: short stacking energy: -222.212 Base-Backbone interact. energy: -0.883 local terms energy: -258.803444 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -68.962 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: 386 Temperature: 1.200000 Total energy: -875.228686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.228686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.028686 (E_RNA) where: Base-Base interactions energy: -496.756 where: short stacking energy: -198.430 Base-Backbone interact. energy: -0.934 local terms energy: -235.337895 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -56.306 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: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -829.490808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.490808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.290808 (E_RNA) where: Base-Base interactions energy: -469.369 where: short stacking energy: -184.506 Base-Backbone interact. energy: -0.933 local terms energy: -216.988975 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -55.196 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -47.731 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: 386 Temperature: 1.300000 Total energy: -789.725618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.725618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.325618 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -172.327 Base-Backbone interact. energy: -1.247 local terms energy: -226.926006 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -43.287 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: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -776.762424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.762424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.562424 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -163.562 Base-Backbone interact. energy: 2.767 local terms energy: -203.949070 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -38.779 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: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1063.202941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.202941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.202941 (E_RNA) where: Base-Base interactions energy: -649.822 where: short stacking energy: -263.670 Base-Backbone interact. energy: -1.099 local terms energy: -268.282305 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -75.602 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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1029.821602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.821602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.821602 (E_RNA) where: Base-Base interactions energy: -593.085 where: short stacking energy: -258.820 Base-Backbone interact. energy: -0.911 local terms energy: -291.825404 where: bonds (distance) C4'-P energy: -54.902 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -66.936 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -82.164 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: 387 Temperature: 1.000000 Total energy: -975.972443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.972443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.972443 (E_RNA) where: Base-Base interactions energy: -562.243 where: short stacking energy: -241.634 Base-Backbone interact. energy: 3.589 local terms energy: -273.318881 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -75.491 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: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -997.139038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.139038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.739038 (E_RNA) where: Base-Base interactions energy: -587.561 where: short stacking energy: -270.064 Base-Backbone interact. energy: -0.167 local terms energy: -269.010574 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -79.509 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: 387 Temperature: 1.100000 Total energy: -949.230463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.230463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.030463 (E_RNA) where: Base-Base interactions energy: -558.991 where: short stacking energy: -227.618 Base-Backbone interact. energy: -0.388 local terms energy: -247.651660 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -54.325 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -57.747 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -889.513706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.513706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.113706 (E_RNA) where: Base-Base interactions energy: -528.869 where: short stacking energy: -220.563 Base-Backbone interact. energy: 2.717 local terms energy: -222.961952 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -56.660 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: 387 Temperature: 1.200000 Total energy: -899.454603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.454603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.254603 (E_RNA) where: Base-Base interactions energy: -520.066 where: short stacking energy: -211.935 Base-Backbone interact. energy: 3.688 local terms energy: -240.876297 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -65.159 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: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -874.874770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.874770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.474770 (E_RNA) where: Base-Base interactions energy: -499.167 where: short stacking energy: -204.659 Base-Backbone interact. energy: -0.063 local terms energy: -235.245526 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -65.997 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: 387 Temperature: 1.300000 Total energy: -856.326078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.326078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.126078 (E_RNA) where: Base-Base interactions energy: -492.257 where: short stacking energy: -204.867 Base-Backbone interact. energy: -1.161 local terms energy: -220.708669 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -57.762 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: 387 Temperature: 1.350000 Total energy: -720.852474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.852474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.252474 (E_RNA) where: Base-Base interactions energy: -399.303 where: short stacking energy: -146.352 Base-Backbone interact. energy: 0.281 local terms energy: -183.230588 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -32.697 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: 388 Temperature: 0.900000 Total energy: -1043.689753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.689753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.689753 (E_RNA) where: Base-Base interactions energy: -603.904 where: short stacking energy: -260.604 Base-Backbone interact. energy: 0.338 local terms energy: -296.124307 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -54.655 flat angles C4'-P-C4' energy: -64.192 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: -80.461 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: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1046.677006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.677006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.477006 (E_RNA) where: Base-Base interactions energy: -605.518 where: short stacking energy: -250.856 Base-Backbone interact. energy: -0.609 local terms energy: -298.350168 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -83.868 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: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1006.504373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.504373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.304373 (E_RNA) where: Base-Base interactions energy: -592.690 where: short stacking energy: -251.780 Base-Backbone interact. energy: 1.397 local terms energy: -273.011372 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -45.899 tors. eta vs tors. theta energy: -69.445 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: 388 Temperature: 1.050000 Total energy: -975.571395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.571395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.571395 (E_RNA) where: Base-Base interactions energy: -564.400 where: short stacking energy: -242.411 Base-Backbone interact. energy: -1.604 local terms energy: -265.567141 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -74.072 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: 388 Temperature: 1.100000 Total energy: -989.267385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.267385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.067385 (E_RNA) where: Base-Base interactions energy: -572.702 where: short stacking energy: -235.416 Base-Backbone interact. energy: -0.923 local terms energy: -273.442501 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -58.642 flat angles C4'-P-C4' energy: -65.177 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -69.368 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: 388 Temperature: 1.150000 Total energy: -874.933800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.933800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.733800 (E_RNA) where: Base-Base interactions energy: -512.237 where: short stacking energy: -217.583 Base-Backbone interact. energy: -1.438 local terms energy: -219.059693 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -54.393 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: 388 Temperature: 1.200000 Total energy: -884.996598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.996598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.396598 (E_RNA) where: Base-Base interactions energy: -504.855 where: short stacking energy: -217.157 Base-Backbone interact. energy: -0.698 local terms energy: -240.843010 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -848.492302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.492302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.092302 (E_RNA) where: Base-Base interactions energy: -486.233 where: short stacking energy: -194.342 Base-Backbone interact. energy: 2.894 local terms energy: -224.753901 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -56.845 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -55.089 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: 388 Temperature: 1.300000 Total energy: -846.106087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.106087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.706087 (E_RNA) where: Base-Base interactions energy: -462.438 where: short stacking energy: -196.662 Base-Backbone interact. energy: 0.151 local terms energy: -243.419412 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -58.387 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: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -778.741440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.741440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.141440 (E_RNA) where: Base-Base interactions energy: -422.406 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.422 local terms energy: -217.312660 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -38.907 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: 389 Temperature: 0.900000 Total energy: -1046.125015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.125015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.325015 (E_RNA) where: Base-Base interactions energy: -616.459 where: short stacking energy: -274.112 Base-Backbone interact. energy: 0.319 local terms energy: -293.184827 where: bonds (distance) C4'-P energy: -56.888 bonds (distance) P-C4' energy: -59.060 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -85.294 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: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1039.517436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.517436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.317436 (E_RNA) where: Base-Base interactions energy: -608.722 where: short stacking energy: -260.451 Base-Backbone interact. energy: -1.243 local terms energy: -287.352076 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -62.592 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -83.788 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: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1026.721052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.721052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.321052 (E_RNA) where: Base-Base interactions energy: -619.798 where: short stacking energy: -248.841 Base-Backbone interact. energy: -0.325 local terms energy: -266.198000 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -76.033 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: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -980.870513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.870513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.470513 (E_RNA) where: Base-Base interactions energy: -563.862 where: short stacking energy: -243.844 Base-Backbone interact. energy: -0.830 local terms energy: -275.777544 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -60.923 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -70.353 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: 389 Temperature: 1.100000 Total energy: -947.744233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.744233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.744233 (E_RNA) where: Base-Base interactions energy: -552.303 where: short stacking energy: -242.634 Base-Backbone interact. energy: 0.230 local terms energy: -251.671221 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -68.606 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: 389 Temperature: 1.150000 Total energy: -891.738098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.738098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.738098 (E_RNA) where: Base-Base interactions energy: -516.869 where: short stacking energy: -208.926 Base-Backbone interact. energy: -3.195 local terms energy: -236.674239 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -62.647 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: 389 Temperature: 1.200000 Total energy: -860.545256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.545256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.545256 (E_RNA) where: Base-Base interactions energy: -487.590 where: short stacking energy: -200.446 Base-Backbone interact. energy: 1.528 local terms energy: -230.483074 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -51.765 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: 389 Temperature: 1.250000 Total energy: -836.130182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.130182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.530182 (E_RNA) where: Base-Base interactions energy: -476.934 where: short stacking energy: -196.592 Base-Backbone interact. energy: -0.724 local terms energy: -219.871939 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -49.736 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: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -817.025576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.025576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.825576 (E_RNA) where: Base-Base interactions energy: -460.273 where: short stacking energy: -188.830 Base-Backbone interact. energy: 1.880 local terms energy: -216.433046 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -51.580 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: 389 Temperature: 1.350000 Total energy: -779.323625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.323625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.923625 (E_RNA) where: Base-Base interactions energy: -419.405 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.444 local terms energy: -219.074028 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -40.472 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: 390 Temperature: 0.900000 Total energy: -1059.061449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.061449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.861449 (E_RNA) where: Base-Base interactions energy: -623.589 where: short stacking energy: -274.393 Base-Backbone interact. energy: -0.497 local terms energy: -292.775754 where: bonds (distance) C4'-P energy: -57.357 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -64.135 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -83.569 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: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1028.195547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.195547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.995547 (E_RNA) where: Base-Base interactions energy: -590.576 where: short stacking energy: -266.133 Base-Backbone interact. energy: -0.915 local terms energy: -294.504796 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -63.080 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -80.246 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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1007.899827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.899827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.899827 (E_RNA) where: Base-Base interactions energy: -594.254 where: short stacking energy: -249.968 Base-Backbone interact. energy: -1.224 local terms energy: -268.421791 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -63.942 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -71.741 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: 390 Temperature: 1.050000 Total energy: -962.800270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.800270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.600270 (E_RNA) where: Base-Base interactions energy: -564.000 where: short stacking energy: -236.235 Base-Backbone interact. energy: 1.903 local terms energy: -258.503058 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -72.689 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: 390 Temperature: 1.100000 Total energy: -945.719912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.719912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.519912 (E_RNA) where: Base-Base interactions energy: -537.193 where: short stacking energy: -228.882 Base-Backbone interact. energy: -0.682 local terms energy: -265.644192 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -69.090 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: 390 Temperature: 1.150000 Total energy: -897.195670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.195670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.795670 (E_RNA) where: Base-Base interactions energy: -515.931 where: short stacking energy: -210.857 Base-Backbone interact. energy: -0.987 local terms energy: -239.877069 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -54.811 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -54.452 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: 390 Temperature: 1.200000 Total energy: -828.997982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.997982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.397982 (E_RNA) where: Base-Base interactions energy: -465.133 where: short stacking energy: -191.095 Base-Backbone interact. energy: 0.200 local terms energy: -225.464479 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -54.020 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: 390 Temperature: 1.250000 Total energy: -823.493193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.493193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.093193 (E_RNA) where: Base-Base interactions energy: -456.333 where: short stacking energy: -197.035 Base-Backbone interact. energy: 0.914 local terms energy: -227.674387 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -56.941 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: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -768.870466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.870466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.670466 (E_RNA) where: Base-Base interactions energy: -429.026 where: short stacking energy: -178.636 Base-Backbone interact. energy: -0.733 local terms energy: -205.911953 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -44.204 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: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -749.081365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.081365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.081365 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.057 local terms energy: -200.421220 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -32.209 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: 391 Temperature: 0.900000 Total energy: -1061.917458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.917458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.517458 (E_RNA) where: Base-Base interactions energy: -626.026 where: short stacking energy: -281.573 Base-Backbone interact. energy: 2.266 local terms energy: -297.757665 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -63.617 flat angles C4'-P-C4' energy: -61.900 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -81.039 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: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1015.077653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.077653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.077653 (E_RNA) where: Base-Base interactions energy: -593.118 where: short stacking energy: -238.051 Base-Backbone interact. energy: -1.694 local terms energy: -276.265515 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -57.436 flat angles C4'-P-C4' energy: -63.589 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -62.088 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: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1017.838524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.838524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.238524 (E_RNA) where: Base-Base interactions energy: -607.712 where: short stacking energy: -267.589 Base-Backbone interact. energy: -0.660 local terms energy: -270.867089 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -56.576 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -75.801 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: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -977.224086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.224086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.224086 (E_RNA) where: Base-Base interactions energy: -576.498 where: short stacking energy: -242.177 Base-Backbone interact. energy: 0.514 local terms energy: -257.240442 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -43.904 tors. eta vs tors. theta energy: -73.290 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: 391 Temperature: 1.100000 Total energy: -931.958912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.958912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.958912 (E_RNA) where: Base-Base interactions energy: -551.576 where: short stacking energy: -232.270 Base-Backbone interact. energy: -0.666 local terms energy: -235.716314 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -65.513 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: 391 Temperature: 1.150000 Total energy: -884.570572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.570572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.170572 (E_RNA) where: Base-Base interactions energy: -508.900 where: short stacking energy: -222.206 Base-Backbone interact. energy: -1.040 local terms energy: -234.230730 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -55.336 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -58.816 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: 391 Temperature: 1.200000 Total energy: -876.382258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.382258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.982258 (E_RNA) where: Base-Base interactions energy: -501.081 where: short stacking energy: -206.859 Base-Backbone interact. energy: -0.444 local terms energy: -234.456834 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -60.796 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: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -794.570870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.570870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.570870 (E_RNA) where: Base-Base interactions energy: -465.666 where: short stacking energy: -182.381 Base-Backbone interact. energy: 1.346 local terms energy: -186.250904 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -46.649 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: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -781.606271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.606271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.806271 (E_RNA) where: Base-Base interactions energy: -441.627 where: short stacking energy: -169.366 Base-Backbone interact. energy: 2.057 local terms energy: -205.236370 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -40.098 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: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -758.109949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.109949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.909949 (E_RNA) where: Base-Base interactions energy: -421.788 where: short stacking energy: -172.051 Base-Backbone interact. energy: 0.066 local terms energy: -194.187836 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -38.338 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: 392 Temperature: 0.900000 Total energy: -1062.872566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.872566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.872566 (E_RNA) where: Base-Base interactions energy: -620.801 where: short stacking energy: -273.433 Base-Backbone interact. energy: -1.201 local terms energy: -296.869894 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -59.872 flat angles C4'-P-C4' energy: -66.286 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -87.663 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: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1012.256456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.256456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.056456 (E_RNA) where: Base-Base interactions energy: -601.360 where: short stacking energy: -262.523 Base-Backbone interact. energy: -0.320 local terms energy: -268.376575 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -76.622 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: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1004.184581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.184581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.184581 (E_RNA) where: Base-Base interactions energy: -586.735 where: short stacking energy: -241.303 Base-Backbone interact. energy: -0.130 local terms energy: -273.319476 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -70.098 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: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1010.098982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.098982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.098982 (E_RNA) where: Base-Base interactions energy: -589.311 where: short stacking energy: -267.162 Base-Backbone interact. energy: -0.381 local terms energy: -276.406571 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -61.460 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -83.920 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: 392 Temperature: 1.100000 Total energy: -972.617624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.617624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.617624 (E_RNA) where: Base-Base interactions energy: -565.006 where: short stacking energy: -237.365 Base-Backbone interact. energy: -1.048 local terms energy: -262.564223 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -55.522 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -64.753 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: 392 Temperature: 1.150000 Total energy: -888.330737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.330737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.130737 (E_RNA) where: Base-Base interactions energy: -509.394 where: short stacking energy: -209.177 Base-Backbone interact. energy: 0.190 local terms energy: -236.926910 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -53.537 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: 392 Temperature: 1.200000 Total energy: -846.635442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.635442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.435442 (E_RNA) where: Base-Base interactions energy: -481.373 where: short stacking energy: -208.207 Base-Backbone interact. energy: 2.235 local terms energy: -225.297085 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -50.805 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: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -830.561972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.561972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.161972 (E_RNA) where: Base-Base interactions energy: -455.415 where: short stacking energy: -177.933 Base-Backbone interact. energy: -0.521 local terms energy: -234.226289 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -45.196 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: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -793.834490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.834490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.434490 (E_RNA) where: Base-Base interactions energy: -456.284 where: short stacking energy: -192.693 Base-Backbone interact. energy: -0.693 local terms energy: -196.457654 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -37.108 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: 392 Temperature: 1.350000 Total energy: -780.664675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.664675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.664675 (E_RNA) where: Base-Base interactions energy: -428.370 where: short stacking energy: -173.695 Base-Backbone interact. energy: -0.608 local terms energy: -207.686775 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -45.713 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: 393 Temperature: 0.900000 Total energy: -1071.626329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.626329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.626329 (E_RNA) where: Base-Base interactions energy: -628.189 where: short stacking energy: -272.867 Base-Backbone interact. energy: 1.280 local terms energy: -300.716632 where: bonds (distance) C4'-P energy: -58.735 bonds (distance) P-C4' energy: -55.503 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -46.583 tors. eta vs tors. theta energy: -89.341 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: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1023.251030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.251030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.851030 (E_RNA) where: Base-Base interactions energy: -591.482 where: short stacking energy: -258.041 Base-Backbone interact. energy: -0.757 local terms energy: -290.611586 where: bonds (distance) C4'-P energy: -57.589 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -78.377 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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1000.773799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.773799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.773799 (E_RNA) where: Base-Base interactions energy: -578.837 where: short stacking energy: -239.738 Base-Backbone interact. energy: 0.504 local terms energy: -278.440776 where: bonds (distance) C4'-P energy: -55.837 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -72.407 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: 393 Temperature: 1.050000 Total energy: -1010.429287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.429287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.229287 (E_RNA) where: Base-Base interactions energy: -619.763 where: short stacking energy: -248.449 Base-Backbone interact. energy: -1.230 local terms energy: -247.236626 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -65.002 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -70.389 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: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -986.584351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.584351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.384351 (E_RNA) where: Base-Base interactions energy: -592.340 where: short stacking energy: -254.796 Base-Backbone interact. energy: -1.495 local terms energy: -250.549556 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -59.652 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -71.045 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: 393 Temperature: 1.150000 Total energy: -920.785976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.785976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.585976 (E_RNA) where: Base-Base interactions energy: -536.834 where: short stacking energy: -209.369 Base-Backbone interact. energy: -0.065 local terms energy: -241.686675 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -55.569 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -60.714 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: 393 Temperature: 1.200000 Total energy: -847.663603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.663603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.263603 (E_RNA) where: Base-Base interactions energy: -491.532 where: short stacking energy: -210.634 Base-Backbone interact. energy: -1.139 local terms energy: -214.592937 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -51.105 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: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -850.058063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.058063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.858063 (E_RNA) where: Base-Base interactions energy: -485.852 where: short stacking energy: -176.827 Base-Backbone interact. energy: 0.565 local terms energy: -222.571171 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -48.869 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -794.976058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.976058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.576058 (E_RNA) where: Base-Base interactions energy: -441.301 where: short stacking energy: -169.925 Base-Backbone interact. energy: 1.608 local terms energy: -214.883646 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -42.346 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: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -805.821477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.821477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.621477 (E_RNA) where: Base-Base interactions energy: -465.189 where: short stacking energy: -183.449 Base-Backbone interact. energy: 0.196 local terms energy: -198.627797 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -44.726 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: 394 Temperature: 0.900000 Total energy: -1054.614667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.614667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.614667 (E_RNA) where: Base-Base interactions energy: -611.622 where: short stacking energy: -266.844 Base-Backbone interact. energy: 2.181 local terms energy: -301.173312 where: bonds (distance) C4'-P energy: -59.282 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -61.907 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -83.469 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: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1025.991545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.991545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.791545 (E_RNA) where: Base-Base interactions energy: -588.693 where: short stacking energy: -261.704 Base-Backbone interact. energy: -0.847 local terms energy: -294.251205 where: bonds (distance) C4'-P energy: -55.336 bonds (distance) P-C4' energy: -56.842 flat angles C4'-P-C4' energy: -63.565 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -79.573 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: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1017.138554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.138554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.138554 (E_RNA) where: Base-Base interactions energy: -607.255 where: short stacking energy: -265.218 Base-Backbone interact. energy: -0.922 local terms energy: -264.961919 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -60.443 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -79.699 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: 394 Temperature: 1.050000 Total energy: -987.828669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.828669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.628669 (E_RNA) where: Base-Base interactions energy: -570.380 where: short stacking energy: -242.235 Base-Backbone interact. energy: -0.634 local terms energy: -274.614368 where: bonds (distance) C4'-P energy: -59.097 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -65.519 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: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -981.885734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.885734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.885734 (E_RNA) where: Base-Base interactions energy: -560.021 where: short stacking energy: -250.233 Base-Backbone interact. energy: -1.132 local terms energy: -276.733041 where: bonds (distance) C4'-P energy: -54.615 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -76.524 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: 394 Temperature: 1.150000 Total energy: -930.959887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.959887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.559887 (E_RNA) where: Base-Base interactions energy: -540.438 where: short stacking energy: -238.973 Base-Backbone interact. energy: 0.059 local terms energy: -250.181164 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -74.709 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: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -840.391611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.391611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.391611 (E_RNA) where: Base-Base interactions energy: -472.769 where: short stacking energy: -183.707 Base-Backbone interact. energy: -2.838 local terms energy: -220.785115 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -47.680 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: 394 Temperature: 1.250000 Total energy: -812.602875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.602875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.402875 (E_RNA) where: Base-Base interactions energy: -445.913 where: short stacking energy: -174.388 Base-Backbone interact. energy: -0.969 local terms energy: -223.521027 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -46.374 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: 394 Temperature: 1.300000 Total energy: -780.470809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.470809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.670809 (E_RNA) where: Base-Base interactions energy: -431.165 where: short stacking energy: -175.846 Base-Backbone interact. energy: 1.502 local terms energy: -214.007794 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -41.605 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: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -820.611170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.611170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.811170 (E_RNA) where: Base-Base interactions energy: -460.836 where: short stacking energy: -182.616 Base-Backbone interact. energy: 0.318 local terms energy: -223.293628 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -43.469 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: 395 Temperature: 0.900000 Total energy: -1064.124531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.124531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.724531 (E_RNA) where: Base-Base interactions energy: -619.862 where: short stacking energy: -269.016 Base-Backbone interact. energy: -0.400 local terms energy: -303.462461 where: bonds (distance) C4'-P energy: -64.767 bonds (distance) P-C4' energy: -57.542 flat angles C4'-P-C4' energy: -63.072 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -79.683 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: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1036.202465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.202465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.002465 (E_RNA) where: Base-Base interactions energy: -605.345 where: short stacking energy: -262.492 Base-Backbone interact. energy: -0.508 local terms energy: -288.149399 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -80.287 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: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1016.678019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.678019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.678019 (E_RNA) where: Base-Base interactions energy: -612.939 where: short stacking energy: -263.752 Base-Backbone interact. energy: 3.897 local terms energy: -263.635670 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -81.132 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: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -977.734650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.734650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.534650 (E_RNA) where: Base-Base interactions energy: -580.607 where: short stacking energy: -234.300 Base-Backbone interact. energy: -0.528 local terms energy: -254.399577 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -55.755 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -65.510 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: 395 Temperature: 1.100000 Total energy: -951.124453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.124453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.924453 (E_RNA) where: Base-Base interactions energy: -560.555 where: short stacking energy: -242.438 Base-Backbone interact. energy: 1.413 local terms energy: -249.782308 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -69.195 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: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -910.925317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.925317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.525317 (E_RNA) where: Base-Base interactions energy: -515.704 where: short stacking energy: -211.818 Base-Backbone interact. energy: 0.484 local terms energy: -255.306082 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -63.272 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: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -842.969539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.969539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.969539 (E_RNA) where: Base-Base interactions energy: -475.850 where: short stacking energy: -177.981 Base-Backbone interact. energy: -0.554 local terms energy: -222.565680 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -46.857 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: 395 Temperature: 1.250000 Total energy: -859.492883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.492883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.092883 (E_RNA) where: Base-Base interactions energy: -490.061 where: short stacking energy: -204.315 Base-Backbone interact. energy: -0.201 local terms energy: -228.830766 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -58.295 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: 395 Temperature: 1.300000 Total energy: -784.763357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.763357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.563357 (E_RNA) where: Base-Base interactions energy: -434.878 where: short stacking energy: -167.745 Base-Backbone interact. energy: 0.918 local terms energy: -208.603697 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -40.636 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: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -760.825398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.825398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.625398 (E_RNA) where: Base-Base interactions energy: -409.870 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.373 local terms energy: -208.382240 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -36.383 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: 396 Temperature: 0.900000 Total energy: -1050.304911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.304911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.304911 (E_RNA) where: Base-Base interactions energy: -612.305 where: short stacking energy: -278.121 Base-Backbone interact. energy: 0.019 local terms energy: -294.019027 where: bonds (distance) C4'-P energy: -60.769 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -81.941 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: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1010.259676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.259676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.059676 (E_RNA) where: Base-Base interactions energy: -588.409 where: short stacking energy: -257.759 Base-Backbone interact. energy: -0.334 local terms energy: -279.316879 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -63.180 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -74.682 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: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1012.577217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.577217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.177217 (E_RNA) where: Base-Base interactions energy: -593.926 where: short stacking energy: -250.982 Base-Backbone interact. energy: -0.466 local terms energy: -277.784722 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -58.156 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -81.033 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: 396 Temperature: 1.050000 Total energy: -972.916649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.916649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.516649 (E_RNA) where: Base-Base interactions energy: -589.160 where: short stacking energy: -251.674 Base-Backbone interact. energy: -0.860 local terms energy: -242.496456 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -61.724 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -72.371 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: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -969.830142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.830142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.830142 (E_RNA) where: Base-Base interactions energy: -570.977 where: short stacking energy: -230.991 Base-Backbone interact. energy: 0.282 local terms energy: -255.135533 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -65.314 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: 396 Temperature: 1.150000 Total energy: -895.307420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.307420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.307420 (E_RNA) where: Base-Base interactions energy: -513.328 where: short stacking energy: -214.659 Base-Backbone interact. energy: 0.630 local terms energy: -238.609605 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -40.974 tors. eta vs tors. theta energy: -60.489 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: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -871.747862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.747862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.347862 (E_RNA) where: Base-Base interactions energy: -487.088 where: short stacking energy: -194.339 Base-Backbone interact. energy: -0.555 local terms energy: -243.704451 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -55.063 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: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -846.759197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.759197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.359197 (E_RNA) where: Base-Base interactions energy: -478.211 where: short stacking energy: -191.457 Base-Backbone interact. energy: -1.998 local terms energy: -226.150214 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -51.398 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: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -777.868995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.868995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.268995 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -179.583 Base-Backbone interact. energy: -1.529 local terms energy: -205.439353 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -38.445 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: 396 Temperature: 1.350000 Total energy: -753.800062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.800062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.600062 (E_RNA) where: Base-Base interactions energy: -399.240 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.790 local terms energy: -211.570595 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -35.841 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: 397 Temperature: 0.900000 Total energy: -1066.779960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.779960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.579960 (E_RNA) where: Base-Base interactions energy: -624.149 where: short stacking energy: -274.946 Base-Backbone interact. energy: 0.259 local terms energy: -300.689909 where: bonds (distance) C4'-P energy: -63.467 bonds (distance) P-C4' energy: -58.125 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -44.210 tors. eta vs tors. theta energy: -78.199 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: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1036.895198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.895198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.895198 (E_RNA) where: Base-Base interactions energy: -596.034 where: short stacking energy: -271.858 Base-Backbone interact. energy: -0.070 local terms energy: -296.791469 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -63.730 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -45.439 tors. eta vs tors. theta energy: -77.909 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: 397 Temperature: 1.000000 Total energy: -1014.148487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.148487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.148487 (E_RNA) where: Base-Base interactions energy: -586.717 where: short stacking energy: -239.848 Base-Backbone interact. energy: -0.536 local terms energy: -282.895544 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -77.903 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: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -988.733301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.733301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.333301 (E_RNA) where: Base-Base interactions energy: -588.799 where: short stacking energy: -247.428 Base-Backbone interact. energy: -1.804 local terms energy: -257.729918 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -70.457 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: 397 Temperature: 1.100000 Total energy: -916.721336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.721336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.521336 (E_RNA) where: Base-Base interactions energy: -549.646 where: short stacking energy: -208.642 Base-Backbone interact. energy: -0.303 local terms energy: -224.572072 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -61.574 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: 397 Temperature: 1.150000 Total energy: -887.095224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.095224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.895224 (E_RNA) where: Base-Base interactions energy: -510.296 where: short stacking energy: -193.256 Base-Backbone interact. energy: -0.733 local terms energy: -233.866599 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -55.710 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: 397 Temperature: 1.200000 Total energy: -893.618569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.618569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.418569 (E_RNA) where: Base-Base interactions energy: -508.230 where: short stacking energy: -218.957 Base-Backbone interact. energy: 1.825 local terms energy: -245.013034 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -68.945 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: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -801.617153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.617153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.617153 (E_RNA) where: Base-Base interactions energy: -464.628 where: short stacking energy: -202.349 Base-Backbone interact. energy: -0.173 local terms energy: -201.816251 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -46.117 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: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -802.462901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.462901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.862901 (E_RNA) where: Base-Base interactions energy: -452.975 where: short stacking energy: -190.407 Base-Backbone interact. energy: -1.818 local terms energy: -209.069330 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -49.572 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: 397 Temperature: 1.350000 Total energy: -741.829278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.829278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.029278 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.475 local terms energy: -174.677248 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -31.130 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: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1054.420084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.420084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.220084 (E_RNA) where: Base-Base interactions energy: -625.335 where: short stacking energy: -274.723 Base-Backbone interact. energy: -0.161 local terms energy: -286.724302 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -66.756 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -75.606 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1032.906544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.906544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.706544 (E_RNA) where: Base-Base interactions energy: -581.874 where: short stacking energy: -265.566 Base-Backbone interact. energy: -0.693 local terms energy: -308.140080 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -67.292 flat angles C4'-P-C4' energy: -64.186 flat angles P-C4'-P energy: -42.853 tors. eta vs tors. theta energy: -80.101 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: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1005.447137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.447137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.447137 (E_RNA) where: Base-Base interactions energy: -574.236 where: short stacking energy: -258.104 Base-Backbone interact. energy: -0.682 local terms energy: -286.529445 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -61.566 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -83.151 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: 398 Temperature: 1.050000 Total energy: -968.739170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.739170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.339170 (E_RNA) where: Base-Base interactions energy: -570.048 where: short stacking energy: -234.176 Base-Backbone interact. energy: 0.022 local terms energy: -258.313554 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -68.599 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: 398 Temperature: 1.100000 Total energy: -934.231308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.231308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.631308 (E_RNA) where: Base-Base interactions energy: -555.136 where: short stacking energy: -235.239 Base-Backbone interact. energy: 0.063 local terms energy: -240.558680 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -65.924 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: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -893.541240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.541240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.741240 (E_RNA) where: Base-Base interactions energy: -535.024 where: short stacking energy: -228.377 Base-Backbone interact. energy: 1.544 local terms energy: -223.261756 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -64.181 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: 398 Temperature: 1.200000 Total energy: -894.459931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.459931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.459931 (E_RNA) where: Base-Base interactions energy: -515.692 where: short stacking energy: -216.320 Base-Backbone interact. energy: 0.561 local terms energy: -235.328198 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -66.980 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: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -787.358864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.358864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.758864 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.340 local terms energy: -215.527649 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -36.078 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: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -826.679935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.679935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.279935 (E_RNA) where: Base-Base interactions energy: -459.871 where: short stacking energy: -191.781 Base-Backbone interact. energy: -1.167 local terms energy: -225.242518 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -51.118 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: 398 Temperature: 1.350000 Total energy: -728.508081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.508081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.908081 (E_RNA) where: Base-Base interactions energy: -426.551 where: short stacking energy: -159.194 Base-Backbone interact. energy: 5.552 local terms energy: -177.908673 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -40.048 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: 399 Temperature: 0.900000 Total energy: -1066.742269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.742269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.142269 (E_RNA) where: Base-Base interactions energy: -645.203 where: short stacking energy: -273.823 Base-Backbone interact. energy: -0.586 local terms energy: -282.353229 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -76.242 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: 399 Temperature: 0.950000 Total energy: -1034.875626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.875626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.875626 (E_RNA) where: Base-Base interactions energy: -597.290 where: short stacking energy: -258.152 Base-Backbone interact. energy: -1.194 local terms energy: -292.391602 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -58.358 flat angles C4'-P-C4' energy: -65.544 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -76.440 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: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1020.678780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.678780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.678780 (E_RNA) where: Base-Base interactions energy: -601.987 where: short stacking energy: -264.766 Base-Backbone interact. energy: 0.735 local terms energy: -275.426988 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -57.290 flat angles P-C4'-P energy: -45.210 tors. eta vs tors. theta energy: -80.018 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: 399 Temperature: 1.050000 Total energy: -940.974050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.974050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.774050 (E_RNA) where: Base-Base interactions energy: -561.362 where: short stacking energy: -246.659 Base-Backbone interact. energy: 2.078 local terms energy: -239.489575 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -59.740 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: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -971.362697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.362697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.962697 (E_RNA) where: Base-Base interactions energy: -560.592 where: short stacking energy: -250.117 Base-Backbone interact. energy: -2.255 local terms energy: -268.115282 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -72.064 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: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -891.218595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.218595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.818595 (E_RNA) where: Base-Base interactions energy: -515.390 where: short stacking energy: -240.164 Base-Backbone interact. energy: -1.282 local terms energy: -234.146094 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -71.527 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: 399 Temperature: 1.200000 Total energy: -853.554626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.554626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.554626 (E_RNA) where: Base-Base interactions energy: -487.776 where: short stacking energy: -183.871 Base-Backbone interact. energy: -0.988 local terms energy: -220.790626 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -43.948 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: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -828.400157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.400157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.400157 (E_RNA) where: Base-Base interactions energy: -453.656 where: short stacking energy: -194.470 Base-Backbone interact. energy: 1.229 local terms energy: -231.973782 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -55.034 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: 399 Temperature: 1.300000 Total energy: -786.488506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.488506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.088506 (E_RNA) where: Base-Base interactions energy: -439.933 where: short stacking energy: -178.546 Base-Backbone interact. energy: -1.803 local terms energy: -204.351824 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -38.508 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: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -733.989698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.989698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.589698 (E_RNA) where: Base-Base interactions energy: -396.800 where: short stacking energy: -149.334 Base-Backbone interact. energy: -2.119 local terms energy: -194.670582 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -29.483 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: 400 Temperature: 0.900000 Total energy: -1067.442600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.442600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.442600 (E_RNA) where: Base-Base interactions energy: -637.201 where: short stacking energy: -278.900 Base-Backbone interact. energy: -1.282 local terms energy: -284.959685 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -58.468 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -87.452 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: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1034.227243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.227243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.027243 (E_RNA) where: Base-Base interactions energy: -607.002 where: short stacking energy: -271.611 Base-Backbone interact. energy: -1.680 local terms energy: -283.345353 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -81.657 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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -996.873229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.873229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.673229 (E_RNA) where: Base-Base interactions energy: -590.699 where: short stacking energy: -249.166 Base-Backbone interact. energy: -0.656 local terms energy: -263.317541 where: bonds (distance) C4'-P energy: -53.266 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -73.651 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: 400 Temperature: 1.050000 Total energy: -975.323350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.323350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.123350 (E_RNA) where: Base-Base interactions energy: -575.894 where: short stacking energy: -239.334 Base-Backbone interact. energy: -0.829 local terms energy: -256.399804 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -69.198 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: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -974.086265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.086265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.886265 (E_RNA) where: Base-Base interactions energy: -577.206 where: short stacking energy: -242.605 Base-Backbone interact. energy: 2.030 local terms energy: -256.710583 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -75.935 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: 400 Temperature: 1.150000 Total energy: -902.521368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.521368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.121368 (E_RNA) where: Base-Base interactions energy: -517.679 where: short stacking energy: -218.830 Base-Backbone interact. energy: -1.097 local terms energy: -243.345819 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -64.317 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: 400 Temperature: 1.200000 Total energy: -875.348063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.348063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.348063 (E_RNA) where: Base-Base interactions energy: -492.856 where: short stacking energy: -199.350 Base-Backbone interact. energy: 1.157 local terms energy: -239.649145 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -56.286 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: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -887.682003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.682003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.482003 (E_RNA) where: Base-Base interactions energy: -528.715 where: short stacking energy: -221.227 Base-Backbone interact. energy: -0.653 local terms energy: -216.114113 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -65.954 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: 400 Temperature: 1.300000 Total energy: -764.408396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.408396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.008396 (E_RNA) where: Base-Base interactions energy: -421.183 where: short stacking energy: -156.921 Base-Backbone interact. energy: 0.742 local terms energy: -203.567312 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -38.406 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: 400 Temperature: 1.350000 Total energy: -737.084499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.084499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.884499 (E_RNA) where: Base-Base interactions energy: -400.700 where: short stacking energy: -165.745 Base-Backbone interact. energy: 1.605 local terms energy: -204.789503 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -30.155 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: 401 Temperature: 0.900000 Total energy: -1060.661536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.661536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.461536 (E_RNA) where: Base-Base interactions energy: -623.187 where: short stacking energy: -269.696 Base-Backbone interact. energy: -0.219 local terms energy: -295.055011 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -62.168 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -83.960 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: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1021.078256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.078256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.678256 (E_RNA) where: Base-Base interactions energy: -594.380 where: short stacking energy: -260.828 Base-Backbone interact. energy: -2.019 local terms energy: -284.279308 where: bonds (distance) C4'-P energy: -59.660 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -58.704 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -79.161 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: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1030.542176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.542176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.542176 (E_RNA) where: Base-Base interactions energy: -600.063 where: short stacking energy: -267.924 Base-Backbone interact. energy: -0.133 local terms energy: -286.346088 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -63.122 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -84.977 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: 401 Temperature: 1.050000 Total energy: -997.000275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.000275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.600275 (E_RNA) where: Base-Base interactions energy: -596.869 where: short stacking energy: -271.211 Base-Backbone interact. energy: -1.406 local terms energy: -258.325718 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -76.239 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: 401 Temperature: 1.100000 Total energy: -962.471201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.471201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.271201 (E_RNA) where: Base-Base interactions energy: -547.786 where: short stacking energy: -231.340 Base-Backbone interact. energy: -0.560 local terms energy: -271.925303 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -48.509 tors. eta vs tors. theta energy: -72.749 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: 401 Temperature: 1.150000 Total energy: -902.237827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.237827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.837827 (E_RNA) where: Base-Base interactions energy: -510.719 where: short stacking energy: -216.006 Base-Backbone interact. energy: -0.687 local terms energy: -250.432419 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -62.833 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: 401 Temperature: 1.200000 Total energy: -908.932715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.932715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.932715 (E_RNA) where: Base-Base interactions energy: -532.359 where: short stacking energy: -218.998 Base-Backbone interact. energy: -0.309 local terms energy: -232.265003 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -56.693 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -61.776 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: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -849.583782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.583782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.183782 (E_RNA) where: Base-Base interactions energy: -490.757 where: short stacking energy: -204.695 Base-Backbone interact. energy: -0.653 local terms energy: -217.773415 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -51.571 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: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -811.164785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.164785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.764785 (E_RNA) where: Base-Base interactions energy: -449.566 where: short stacking energy: -178.420 Base-Backbone interact. energy: -0.973 local terms energy: -220.226030 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -45.574 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: 401 Temperature: 1.350000 Total energy: -725.470991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.470991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.070991 (E_RNA) where: Base-Base interactions energy: -407.676 where: short stacking energy: -149.485 Base-Backbone interact. energy: -0.052 local terms energy: -177.343753 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -35.635 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: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1039.545005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.545005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.545005 (E_RNA) where: Base-Base interactions energy: -602.266 where: short stacking energy: -264.027 Base-Backbone interact. energy: -1.198 local terms energy: -292.080367 where: bonds (distance) C4'-P energy: -53.962 bonds (distance) P-C4' energy: -57.894 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -80.931 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: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1030.406430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.406430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.406430 (E_RNA) where: Base-Base interactions energy: -594.586 where: short stacking energy: -246.699 Base-Backbone interact. energy: -0.284 local terms energy: -291.536189 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -44.186 tors. eta vs tors. theta energy: -76.982 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: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1031.122447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.122447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.922447 (E_RNA) where: Base-Base interactions energy: -594.691 where: short stacking energy: -261.863 Base-Backbone interact. energy: -0.120 local terms energy: -294.111810 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -61.828 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -81.163 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: 402 Temperature: 1.050000 Total energy: -1002.659261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.659261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.459261 (E_RNA) where: Base-Base interactions energy: -595.682 where: short stacking energy: -254.779 Base-Backbone interact. energy: -0.402 local terms energy: -264.375188 where: bonds (distance) C4'-P energy: -55.060 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -74.727 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: 402 Temperature: 1.100000 Total energy: -960.743725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.743725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.743725 (E_RNA) where: Base-Base interactions energy: -549.640 where: short stacking energy: -228.785 Base-Backbone interact. energy: -0.030 local terms energy: -267.073677 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -72.998 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: 402 Temperature: 1.150000 Total energy: -899.380377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.380377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.380377 (E_RNA) where: Base-Base interactions energy: -506.172 where: short stacking energy: -216.682 Base-Backbone interact. energy: -0.208 local terms energy: -249.000034 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -68.066 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: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -880.358961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.358961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.958961 (E_RNA) where: Base-Base interactions energy: -496.565 where: short stacking energy: -212.037 Base-Backbone interact. energy: -1.410 local terms energy: -241.984289 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -51.116 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: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -829.922174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.922174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.922174 (E_RNA) where: Base-Base interactions energy: -472.177 where: short stacking energy: -180.874 Base-Backbone interact. energy: -0.489 local terms energy: -213.256624 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -44.825 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: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -795.927024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.927024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.527024 (E_RNA) where: Base-Base interactions energy: -455.384 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.153 local terms energy: -199.990183 where: bonds (distance) C4'-P energy: -57.212 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -41.990 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: 402 Temperature: 1.350000 Total energy: -739.586402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.586402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.186402 (E_RNA) where: Base-Base interactions energy: -422.373 where: short stacking energy: -153.928 Base-Backbone interact. energy: 1.581 local terms energy: -178.395306 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -25.489 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: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1034.736209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.736209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.536209 (E_RNA) where: Base-Base interactions energy: -614.445 where: short stacking energy: -272.301 Base-Backbone interact. energy: -1.138 local terms energy: -276.953728 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -79.250 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: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1027.210123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.210123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.810123 (E_RNA) where: Base-Base interactions energy: -606.343 where: short stacking energy: -262.802 Base-Backbone interact. energy: -1.140 local terms energy: -279.326976 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -58.385 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -73.668 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: 403 Temperature: 1.000000 Total energy: -1034.766583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.766583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.566583 (E_RNA) where: Base-Base interactions energy: -608.236 where: short stacking energy: -263.777 Base-Backbone interact. energy: 1.323 local terms energy: -285.652701 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -81.040 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: 403 Temperature: 1.050000 Total energy: -980.447407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.447407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.047407 (E_RNA) where: Base-Base interactions energy: -582.202 where: short stacking energy: -254.797 Base-Backbone interact. energy: 0.272 local terms energy: -258.117045 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -55.293 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -69.478 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: 403 Temperature: 1.100000 Total energy: -918.556854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.556854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.356854 (E_RNA) where: Base-Base interactions energy: -544.212 where: short stacking energy: -219.641 Base-Backbone interact. energy: 5.354 local terms energy: -237.498686 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -62.633 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: 403 Temperature: 1.150000 Total energy: -917.653431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.653431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.653431 (E_RNA) where: Base-Base interactions energy: -521.802 where: short stacking energy: -230.622 Base-Backbone interact. energy: -0.497 local terms energy: -251.354701 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -57.539 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -64.082 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: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -875.741247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.741247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.141247 (E_RNA) where: Base-Base interactions energy: -502.962 where: short stacking energy: -219.289 Base-Backbone interact. energy: -1.200 local terms energy: -232.978749 where: bonds (distance) C4'-P energy: -57.451 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -55.637 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: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -841.775492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.775492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.575492 (E_RNA) where: Base-Base interactions energy: -466.484 where: short stacking energy: -194.233 Base-Backbone interact. energy: -0.884 local terms energy: -232.207631 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -56.180 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: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -797.142533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.142533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.142533 (E_RNA) where: Base-Base interactions energy: -462.308 where: short stacking energy: -182.843 Base-Backbone interact. energy: -1.634 local terms energy: -198.200747 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -45.690 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: 403 Temperature: 1.350000 Total energy: -784.844824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.844824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.444824 (E_RNA) where: Base-Base interactions energy: -441.371 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.617 local terms energy: -202.457394 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -37.513 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: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1034.817377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.817377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.817377 (E_RNA) where: Base-Base interactions energy: -591.252 where: short stacking energy: -250.321 Base-Backbone interact. energy: -0.259 local terms energy: -299.306298 where: bonds (distance) C4'-P energy: -60.334 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -47.229 tors. eta vs tors. theta energy: -77.855 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: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1020.932853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.932853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.732853 (E_RNA) where: Base-Base interactions energy: -593.862 where: short stacking energy: -251.694 Base-Backbone interact. energy: -2.697 local terms energy: -282.174377 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -58.860 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -78.774 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: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1025.670407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.670407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.470407 (E_RNA) where: Base-Base interactions energy: -592.484 where: short stacking energy: -246.302 Base-Backbone interact. energy: -3.119 local terms energy: -287.867502 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -61.981 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -74.613 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: 404 Temperature: 1.050000 Total energy: -979.493762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.493762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.293762 (E_RNA) where: Base-Base interactions energy: -562.113 where: short stacking energy: -233.606 Base-Backbone interact. energy: 0.942 local terms energy: -276.122735 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -56.151 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -44.289 tors. eta vs tors. theta energy: -71.469 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: 404 Temperature: 1.100000 Total energy: -928.195462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.195462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.995462 (E_RNA) where: Base-Base interactions energy: -538.731 where: short stacking energy: -237.611 Base-Backbone interact. energy: -0.502 local terms energy: -255.762441 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -58.943 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -71.110 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: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -920.215339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.215339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.815339 (E_RNA) where: Base-Base interactions energy: -534.922 where: short stacking energy: -218.687 Base-Backbone interact. energy: -0.955 local terms energy: -243.938018 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -55.562 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: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -878.176128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.176128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.176128 (E_RNA) where: Base-Base interactions energy: -499.141 where: short stacking energy: -195.347 Base-Backbone interact. energy: -0.962 local terms energy: -234.073144 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -57.400 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: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -844.574763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.574763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.974763 (E_RNA) where: Base-Base interactions energy: -483.012 where: short stacking energy: -201.089 Base-Backbone interact. energy: -0.048 local terms energy: -222.915094 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -54.902 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: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -811.446474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.446474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.246474 (E_RNA) where: Base-Base interactions energy: -468.367 where: short stacking energy: -193.074 Base-Backbone interact. energy: 2.467 local terms energy: -203.347051 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -46.602 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: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -751.287151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.287151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.887151 (E_RNA) where: Base-Base interactions energy: -425.393 where: short stacking energy: -170.179 Base-Backbone interact. energy: -1.821 local terms energy: -183.673711 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -27.493 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: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1036.782532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.782532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.782532 (E_RNA) where: Base-Base interactions energy: -591.319 where: short stacking energy: -265.051 Base-Backbone interact. energy: -1.996 local terms energy: -299.467618 where: bonds (distance) C4'-P energy: -56.890 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -64.538 flat angles P-C4'-P energy: -46.172 tors. eta vs tors. theta energy: -78.955 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: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1020.714860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.714860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.514860 (E_RNA) where: Base-Base interactions energy: -575.724 where: short stacking energy: -261.215 Base-Backbone interact. energy: -1.441 local terms energy: -301.350046 where: bonds (distance) C4'-P energy: -55.220 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -60.508 flat angles P-C4'-P energy: -49.535 tors. eta vs tors. theta energy: -77.963 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: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1010.606577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.606577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.406577 (E_RNA) where: Base-Base interactions energy: -593.595 where: short stacking energy: -237.537 Base-Backbone interact. energy: -0.748 local terms energy: -274.063857 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -60.758 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -76.651 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: 405 Temperature: 1.050000 Total energy: -974.231784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.231784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.831784 (E_RNA) where: Base-Base interactions energy: -586.898 where: short stacking energy: -249.937 Base-Backbone interact. energy: 0.746 local terms energy: -247.679489 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -67.410 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: 405 Temperature: 1.100000 Total energy: -972.636372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.636372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.636372 (E_RNA) where: Base-Base interactions energy: -559.312 where: short stacking energy: -226.756 Base-Backbone interact. energy: 0.597 local terms energy: -269.921575 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -58.372 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -65.167 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: 405 Temperature: 1.150000 Total energy: -913.805409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.805409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.605409 (E_RNA) where: Base-Base interactions energy: -524.264 where: short stacking energy: -215.198 Base-Backbone interact. energy: -0.989 local terms energy: -246.351864 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -60.988 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: 405 Temperature: 1.200000 Total energy: -882.535711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.535711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.935711 (E_RNA) where: Base-Base interactions energy: -501.676 where: short stacking energy: -208.088 Base-Backbone interact. energy: 1.234 local terms energy: -243.493017 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -65.690 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -811.558688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.558688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.758688 (E_RNA) where: Base-Base interactions energy: -462.952 where: short stacking energy: -184.601 Base-Backbone interact. energy: -0.551 local terms energy: -211.256118 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -54.287 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: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -839.038254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.038254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.638254 (E_RNA) where: Base-Base interactions energy: -489.614 where: short stacking energy: -207.064 Base-Backbone interact. energy: -0.662 local terms energy: -208.362607 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -57.447 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: 405 Temperature: 1.350000 Total energy: -768.846335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.846335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.846335 (E_RNA) where: Base-Base interactions energy: -431.183 where: short stacking energy: -177.660 Base-Backbone interact. energy: 0.040 local terms energy: -202.703455 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -40.508 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: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1064.797373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.797373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.797373 (E_RNA) where: Base-Base interactions energy: -629.254 where: short stacking energy: -276.417 Base-Backbone interact. energy: -0.748 local terms energy: -290.795214 where: bonds (distance) C4'-P energy: -58.550 bonds (distance) P-C4' energy: -56.468 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -84.775 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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1035.036319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.036319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.236319 (E_RNA) where: Base-Base interactions energy: -593.387 where: short stacking energy: -266.213 Base-Backbone interact. energy: -0.550 local terms energy: -304.298661 where: bonds (distance) C4'-P energy: -61.722 bonds (distance) P-C4' energy: -63.075 flat angles C4'-P-C4' energy: -64.729 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -81.396 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: 406 Temperature: 1.000000 Total energy: -1026.671275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.671275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.271275 (E_RNA) where: Base-Base interactions energy: -612.775 where: short stacking energy: -259.649 Base-Backbone interact. energy: -0.431 local terms energy: -273.065260 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -89.294 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: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -950.390965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.390965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.390965 (E_RNA) where: Base-Base interactions energy: -558.113 where: short stacking energy: -240.350 Base-Backbone interact. energy: -0.887 local terms energy: -247.390568 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -63.805 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: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -971.486471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.486471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.486471 (E_RNA) where: Base-Base interactions energy: -566.665 where: short stacking energy: -247.661 Base-Backbone interact. energy: 2.436 local terms energy: -263.258247 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -79.488 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -869.351984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.351984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.151984 (E_RNA) where: Base-Base interactions energy: -497.000 where: short stacking energy: -186.836 Base-Backbone interact. energy: -2.776 local terms energy: -227.375957 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -50.080 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: 406 Temperature: 1.200000 Total energy: -918.242327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.242327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.642327 (E_RNA) where: Base-Base interactions energy: -501.590 where: short stacking energy: -217.658 Base-Backbone interact. energy: -0.250 local terms energy: -277.802663 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -67.658 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: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -807.092550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.092550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.892550 (E_RNA) where: Base-Base interactions energy: -429.406 where: short stacking energy: -189.258 Base-Backbone interact. energy: -1.482 local terms energy: -234.004598 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -49.207 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: 406 Temperature: 1.300000 Total energy: -768.596817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.596817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.996817 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -167.322 Base-Backbone interact. energy: -0.732 local terms energy: -206.131236 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -38.711 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: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -779.208358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.208358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.608358 (E_RNA) where: Base-Base interactions energy: -426.305 where: short stacking energy: -162.351 Base-Backbone interact. energy: -1.123 local terms energy: -213.180355 where: bonds (distance) C4'-P energy: -57.312 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -41.578 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: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1075.309640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.309640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.709640 (E_RNA) where: Base-Base interactions energy: -635.668 where: short stacking energy: -289.664 Base-Backbone interact. energy: -0.834 local terms energy: -300.208095 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -60.783 flat angles C4'-P-C4' energy: -66.496 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -85.854 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: 407 Temperature: 0.950000 Total energy: -1035.139581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.139581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.139581 (E_RNA) where: Base-Base interactions energy: -616.850 where: short stacking energy: -260.871 Base-Backbone interact. energy: -1.257 local terms energy: -273.032744 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -70.603 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: 407 Temperature: 1.000000 Total energy: -1006.151014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.151014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.951014 (E_RNA) where: Base-Base interactions energy: -589.203 where: short stacking energy: -268.755 Base-Backbone interact. energy: -0.312 local terms energy: -274.436097 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -58.428 flat angles C4'-P-C4' energy: -61.436 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -79.708 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: 407 Temperature: 1.050000 Total energy: -955.906036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.906036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.706036 (E_RNA) where: Base-Base interactions energy: -551.744 where: short stacking energy: -244.752 Base-Backbone interact. energy: -0.857 local terms energy: -261.104886 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -68.178 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: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -949.959244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.959244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.159244 (E_RNA) where: Base-Base interactions energy: -546.063 where: short stacking energy: -223.470 Base-Backbone interact. energy: -2.045 local terms energy: -265.050662 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -66.267 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: 407 Temperature: 1.150000 Total energy: -914.874340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.874340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.874340 (E_RNA) where: Base-Base interactions energy: -513.992 where: short stacking energy: -228.564 Base-Backbone interact. energy: -0.825 local terms energy: -256.057921 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -59.058 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -71.012 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: 407 Temperature: 1.200000 Total energy: -879.028572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.028572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.028572 (E_RNA) where: Base-Base interactions energy: -506.399 where: short stacking energy: -214.645 Base-Backbone interact. energy: 1.596 local terms energy: -230.225544 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -53.081 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: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -800.674533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.674533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.274533 (E_RNA) where: Base-Base interactions energy: -442.517 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.773 local terms energy: -216.985112 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -35.677 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: 407 Temperature: 1.300000 Total energy: -786.122311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.122311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.522311 (E_RNA) where: Base-Base interactions energy: -430.027 where: short stacking energy: -178.607 Base-Backbone interact. energy: 0.031 local terms energy: -235.526850 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -53.183 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: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -756.222364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.222364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.822364 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -170.262 Base-Backbone interact. energy: 4.426 local terms energy: -187.382552 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -40.084 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: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1053.640214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.640214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.240214 (E_RNA) where: Base-Base interactions energy: -611.010 where: short stacking energy: -261.060 Base-Backbone interact. energy: 1.882 local terms energy: -304.112823 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -60.912 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -44.574 tors. eta vs tors. theta energy: -84.967 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: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1013.943620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.943620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.943620 (E_RNA) where: Base-Base interactions energy: -608.418 where: short stacking energy: -261.453 Base-Backbone interact. energy: 0.009 local terms energy: -261.533963 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -74.847 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: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -984.251532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.251532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.251532 (E_RNA) where: Base-Base interactions energy: -562.336 where: short stacking energy: -251.835 Base-Backbone interact. energy: -0.258 local terms energy: -277.656878 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -65.754 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -78.716 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: 408 Temperature: 1.050000 Total energy: -949.757686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.757686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.157686 (E_RNA) where: Base-Base interactions energy: -558.998 where: short stacking energy: -241.953 Base-Backbone interact. energy: -0.921 local terms energy: -251.238231 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -64.447 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: 408 Temperature: 1.100000 Total energy: -957.261341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.261341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.261341 (E_RNA) where: Base-Base interactions energy: -562.261 where: short stacking energy: -231.540 Base-Backbone interact. energy: -1.035 local terms energy: -249.965389 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -60.708 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: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -901.800746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.800746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.600746 (E_RNA) where: Base-Base interactions energy: -508.498 where: short stacking energy: -214.578 Base-Backbone interact. energy: -0.859 local terms energy: -250.243647 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -61.490 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: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -863.519772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.519772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.519772 (E_RNA) where: Base-Base interactions energy: -485.135 where: short stacking energy: -185.052 Base-Backbone interact. energy: 1.245 local terms energy: -235.630050 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -55.064 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -41.175 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: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -850.960661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.960661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.560661 (E_RNA) where: Base-Base interactions energy: -478.982 where: short stacking energy: -201.816 Base-Backbone interact. energy: -1.783 local terms energy: -229.796158 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -52.881 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: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -817.155077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.155077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.955077 (E_RNA) where: Base-Base interactions energy: -472.744 where: short stacking energy: -185.824 Base-Backbone interact. energy: -0.637 local terms energy: -201.573754 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -41.630 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: 408 Temperature: 1.350000 Total energy: -779.827728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.827728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.427728 (E_RNA) where: Base-Base interactions energy: -410.017 where: short stacking energy: -173.594 Base-Backbone interact. energy: -2.417 local terms energy: -226.993352 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -57.015 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -45.909 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: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1045.198306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.198306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.998306 (E_RNA) where: Base-Base interactions energy: -617.538 where: short stacking energy: -258.320 Base-Backbone interact. energy: -0.725 local terms energy: -284.735317 where: bonds (distance) C4'-P energy: -61.614 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -60.696 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -69.043 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: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1028.243536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.243536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.443536 (E_RNA) where: Base-Base interactions energy: -602.555 where: short stacking energy: -268.160 Base-Backbone interact. energy: -1.154 local terms energy: -287.733870 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -59.287 flat angles C4'-P-C4' energy: -57.781 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -74.512 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: 409 Temperature: 1.000000 Total energy: -1000.151028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.151028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.151028 (E_RNA) where: Base-Base interactions energy: -584.597 where: short stacking energy: -260.950 Base-Backbone interact. energy: -0.902 local terms energy: -270.651481 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -59.948 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -78.065 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: 409 Temperature: 1.050000 Total energy: -952.043121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.043121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.843121 (E_RNA) where: Base-Base interactions energy: -547.931 where: short stacking energy: -227.103 Base-Backbone interact. energy: -0.656 local terms energy: -261.256527 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -61.770 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: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -939.771945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.771945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.571945 (E_RNA) where: Base-Base interactions energy: -548.943 where: short stacking energy: -233.261 Base-Backbone interact. energy: -1.584 local terms energy: -247.045466 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -67.108 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: 409 Temperature: 1.150000 Total energy: -872.252321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.252321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.052321 (E_RNA) where: Base-Base interactions energy: -488.508 where: short stacking energy: -205.967 Base-Backbone interact. energy: -0.855 local terms energy: -240.689000 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -60.813 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: 409 Temperature: 1.200000 Total energy: -851.576015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.576015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.976015 (E_RNA) where: Base-Base interactions energy: -500.065 where: short stacking energy: -221.396 Base-Backbone interact. energy: 0.383 local terms energy: -213.293579 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -60.059 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: 409 Temperature: 1.250000 Total energy: -830.855127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.855127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.855127 (E_RNA) where: Base-Base interactions energy: -477.338 where: short stacking energy: -195.888 Base-Backbone interact. energy: -0.929 local terms energy: -208.588171 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -46.345 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: 409 Temperature: 1.300000 Total energy: -817.415186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.415186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.215186 (E_RNA) where: Base-Base interactions energy: -461.953 where: short stacking energy: -195.948 Base-Backbone interact. energy: -1.498 local terms energy: -211.763799 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -52.554 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: 409 Temperature: 1.350000 Total energy: -764.663280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.663280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.263280 (E_RNA) where: Base-Base interactions energy: -423.687 where: short stacking energy: -172.989 Base-Backbone interact. energy: 0.585 local terms energy: -210.161037 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -41.424 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: 410 Temperature: 0.900000 Total energy: -1053.603938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.603938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.603938 (E_RNA) where: Base-Base interactions energy: -627.438 where: short stacking energy: -266.782 Base-Backbone interact. energy: 0.479 local terms energy: -282.644931 where: bonds (distance) C4'-P energy: -55.763 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -84.183 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: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1048.073604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.073604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.073604 (E_RNA) where: Base-Base interactions energy: -625.377 where: short stacking energy: -268.653 Base-Backbone interact. energy: -0.860 local terms energy: -277.837037 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -77.974 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: 410 Temperature: 1.000000 Total energy: -994.467647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.467647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.267647 (E_RNA) where: Base-Base interactions energy: -567.629 where: short stacking energy: -265.143 Base-Backbone interact. energy: -0.841 local terms energy: -283.797790 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -61.432 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -79.469 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: 410 Temperature: 1.050000 Total energy: -958.945318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.945318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.345318 (E_RNA) where: Base-Base interactions energy: -555.979 where: short stacking energy: -229.468 Base-Backbone interact. energy: -0.798 local terms energy: -263.567780 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -62.312 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: 410 Temperature: 1.100000 Total energy: -897.222961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.222961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.222961 (E_RNA) where: Base-Base interactions energy: -517.442 where: short stacking energy: -217.386 Base-Backbone interact. energy: 0.763 local terms energy: -236.544427 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -58.666 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -56.141 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: 410 Temperature: 1.150000 Total energy: -858.355461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.355461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.755461 (E_RNA) where: Base-Base interactions energy: -475.670 where: short stacking energy: -207.899 Base-Backbone interact. energy: -1.062 local terms energy: -243.023252 where: bonds (distance) C4'-P energy: -56.122 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -54.518 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: 410 Temperature: 1.200000 Total energy: -853.551104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.551104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.351104 (E_RNA) where: Base-Base interactions energy: -467.184 where: short stacking energy: -200.729 Base-Backbone interact. energy: -0.090 local terms energy: -244.077748 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -62.099 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -54.453 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: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -800.321371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.321371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.321371 (E_RNA) where: Base-Base interactions energy: -445.442 where: short stacking energy: -193.851 Base-Backbone interact. energy: -0.334 local terms energy: -219.544760 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -42.926 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: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -842.343052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.343052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.343052 (E_RNA) where: Base-Base interactions energy: -497.590 where: short stacking energy: -213.853 Base-Backbone interact. energy: 0.522 local terms energy: -201.274457 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.003 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: 410 Temperature: 1.350000 Total energy: -784.168103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.168103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.168103 (E_RNA) where: Base-Base interactions energy: -416.700 where: short stacking energy: -169.190 Base-Backbone interact. energy: 0.073 local terms energy: -232.541245 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -48.146 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: 411 Temperature: 0.900000 Total energy: -1047.528685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.528685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.928685 (E_RNA) where: Base-Base interactions energy: -612.700 where: short stacking energy: -265.770 Base-Backbone interact. energy: -0.499 local terms energy: -295.730463 where: bonds (distance) C4'-P energy: -58.888 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -65.844 flat angles P-C4'-P energy: -43.631 tors. eta vs tors. theta energy: -79.083 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: -1017.670694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.670694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.670694 (E_RNA) where: Base-Base interactions energy: -603.759 where: short stacking energy: -263.608 Base-Backbone interact. energy: 0.185 local terms energy: -270.096255 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -77.730 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: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1020.922131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.922131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.522131 (E_RNA) where: Base-Base interactions energy: -604.685 where: short stacking energy: -262.846 Base-Backbone interact. energy: -1.031 local terms energy: -274.806319 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -61.343 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -78.069 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: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -955.612677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.612677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.412677 (E_RNA) where: Base-Base interactions energy: -561.465 where: short stacking energy: -223.751 Base-Backbone interact. energy: -1.042 local terms energy: -250.906155 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -59.015 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -60.747 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: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -912.082635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.082635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.882635 (E_RNA) where: Base-Base interactions energy: -535.246 where: short stacking energy: -204.933 Base-Backbone interact. energy: -1.524 local terms energy: -233.112104 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -54.610 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -51.196 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: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -881.609940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.609940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.209940 (E_RNA) where: Base-Base interactions energy: -511.262 where: short stacking energy: -216.449 Base-Backbone interact. energy: -0.592 local terms energy: -229.355465 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -59.535 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: 411 Temperature: 1.200000 Total energy: -849.797823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.797823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.397823 (E_RNA) where: Base-Base interactions energy: -478.244 where: short stacking energy: -203.592 Base-Backbone interact. energy: -0.006 local terms energy: -231.147312 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -53.612 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: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -859.428886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.428886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.428886 (E_RNA) where: Base-Base interactions energy: -501.034 where: short stacking energy: -207.054 Base-Backbone interact. energy: 0.539 local terms energy: -223.933277 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -54.923 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: 411 Temperature: 1.300000 Total energy: -798.789565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.789565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.789565 (E_RNA) where: Base-Base interactions energy: -453.311 where: short stacking energy: -172.122 Base-Backbone interact. energy: 1.827 local terms energy: -203.305666 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -57.153 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -28.837 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: 411 Temperature: 1.350000 Total energy: -770.749171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.749171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.549171 (E_RNA) where: Base-Base interactions energy: -432.868 where: short stacking energy: -174.496 Base-Backbone interact. energy: -0.459 local terms energy: -195.221812 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -42.330 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: 412 Temperature: 0.900000 Total energy: -1048.933820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.933820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.933820 (E_RNA) where: Base-Base interactions energy: -611.633 where: short stacking energy: -266.823 Base-Backbone interact. energy: -0.440 local terms energy: -292.860573 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -65.808 flat angles C4'-P-C4' energy: -63.144 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -73.663 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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1049.691334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.691334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.691334 (E_RNA) where: Base-Base interactions energy: -619.645 where: short stacking energy: -255.203 Base-Backbone interact. energy: -1.049 local terms energy: -284.997101 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -43.507 tors. eta vs tors. theta energy: -72.712 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: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1011.594242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.594242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.994242 (E_RNA) where: Base-Base interactions energy: -602.678 where: short stacking energy: -250.057 Base-Backbone interact. energy: 4.264 local terms energy: -274.579929 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -60.649 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -71.321 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -964.703220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.703220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.503220 (E_RNA) where: Base-Base interactions energy: -568.545 where: short stacking energy: -237.049 Base-Backbone interact. energy: -1.012 local terms energy: -252.946425 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -66.590 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: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -906.833237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.833237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.633237 (E_RNA) where: Base-Base interactions energy: -529.181 where: short stacking energy: -211.387 Base-Backbone interact. energy: -1.472 local terms energy: -233.980354 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -56.940 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: 412 Temperature: 1.150000 Total energy: -870.369345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.369345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.769345 (E_RNA) where: Base-Base interactions energy: -489.936 where: short stacking energy: -206.904 Base-Backbone interact. energy: -1.143 local terms energy: -240.689851 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -52.893 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: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -885.929638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.929638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.729638 (E_RNA) where: Base-Base interactions energy: -519.724 where: short stacking energy: -218.306 Base-Backbone interact. energy: -1.360 local terms energy: -222.645986 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -58.728 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: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -827.411285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.411285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.811285 (E_RNA) where: Base-Base interactions energy: -443.464 where: short stacking energy: -177.841 Base-Backbone interact. energy: 0.448 local terms energy: -245.795228 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -58.744 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: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -785.658994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.658994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.458994 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -171.700 Base-Backbone interact. energy: 0.289 local terms energy: -207.839386 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -31.532 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: 412 Temperature: 1.350000 Total energy: -807.727710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.727710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.127710 (E_RNA) where: Base-Base interactions energy: -458.799 where: short stacking energy: -194.940 Base-Backbone interact. energy: -1.264 local terms energy: -209.064737 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -55.294 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: 413 Temperature: 0.900000 Total energy: -1053.717317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.717317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.717317 (E_RNA) where: Base-Base interactions energy: -631.644 where: short stacking energy: -282.756 Base-Backbone interact. energy: -0.368 local terms energy: -277.705170 where: bonds (distance) C4'-P energy: -55.890 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -77.825 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: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1043.275521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.275521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.075521 (E_RNA) where: Base-Base interactions energy: -610.320 where: short stacking energy: -267.543 Base-Backbone interact. energy: -0.979 local terms energy: -289.776796 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -61.552 flat angles C4'-P-C4' energy: -65.381 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -76.197 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: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1025.368396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.368396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.168396 (E_RNA) where: Base-Base interactions energy: -604.358 where: short stacking energy: -253.945 Base-Backbone interact. energy: -2.257 local terms energy: -276.553228 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -55.971 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -80.571 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: 413 Temperature: 1.050000 Total energy: -984.076702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.076702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.076702 (E_RNA) where: Base-Base interactions energy: -574.253 where: short stacking energy: -238.849 Base-Backbone interact. energy: 0.681 local terms energy: -266.505084 where: bonds (distance) C4'-P energy: -58.580 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -70.694 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: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -946.300137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.300137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.100137 (E_RNA) where: Base-Base interactions energy: -555.090 where: short stacking energy: -216.142 Base-Backbone interact. energy: 2.570 local terms energy: -251.580443 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -62.025 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: 413 Temperature: 1.150000 Total energy: -888.474558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.474558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.674558 (E_RNA) where: Base-Base interactions energy: -516.266 where: short stacking energy: -219.424 Base-Backbone interact. energy: -0.679 local terms energy: -234.729420 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -58.905 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -49.241 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: 413 Temperature: 1.200000 Total energy: -834.242516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.242516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.042516 (E_RNA) where: Base-Base interactions energy: -483.932 where: short stacking energy: -200.708 Base-Backbone interact. energy: -2.009 local terms energy: -206.101324 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -47.569 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: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -813.477678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.477678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.077678 (E_RNA) where: Base-Base interactions energy: -459.039 where: short stacking energy: -184.122 Base-Backbone interact. energy: -0.583 local terms energy: -213.455428 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -41.155 tors. eta vs tors. theta energy: -56.366 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: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -759.569246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.569246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.569246 (E_RNA) where: Base-Base interactions energy: -433.288 where: short stacking energy: -179.725 Base-Backbone interact. energy: -0.111 local terms energy: -182.170587 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -40.320 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: 413 Temperature: 1.350000 Total energy: -783.388223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.388223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.988223 (E_RNA) where: Base-Base interactions energy: -441.977 where: short stacking energy: -181.626 Base-Backbone interact. energy: -0.497 local terms energy: -200.514094 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -48.215 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: 414 Temperature: 0.900000 Total energy: -1064.310669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.310669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.110669 (E_RNA) where: Base-Base interactions energy: -639.715 where: short stacking energy: -268.846 Base-Backbone interact. energy: -0.768 local terms energy: -281.628510 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -55.831 flat angles C4'-P-C4' energy: -64.293 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -83.176 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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1029.556252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.556252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.556252 (E_RNA) where: Base-Base interactions energy: -599.895 where: short stacking energy: -246.400 Base-Backbone interact. energy: -1.220 local terms energy: -284.441276 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -60.972 flat angles C4'-P-C4' energy: -59.860 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -73.131 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: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1030.570504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.570504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.970504 (E_RNA) where: Base-Base interactions energy: -633.675 where: short stacking energy: -263.638 Base-Backbone interact. energy: 2.833 local terms energy: -261.127742 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -73.293 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: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -979.574881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.574881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.174881 (E_RNA) where: Base-Base interactions energy: -570.141 where: short stacking energy: -230.992 Base-Backbone interact. energy: -1.339 local terms energy: -267.694941 where: bonds (distance) C4'-P energy: -59.378 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -65.240 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: 414 Temperature: 1.100000 Total energy: -912.159441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.159441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.959441 (E_RNA) where: Base-Base interactions energy: -520.356 where: short stacking energy: -216.538 Base-Backbone interact. energy: -1.390 local terms energy: -248.213445 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -66.224 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: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -927.493652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.493652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.293652 (E_RNA) where: Base-Base interactions energy: -537.730 where: short stacking energy: -219.324 Base-Backbone interact. energy: 0.681 local terms energy: -248.244807 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -67.070 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: 414 Temperature: 1.200000 Total energy: -874.506202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.506202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.306202 (E_RNA) where: Base-Base interactions energy: -504.598 where: short stacking energy: -210.713 Base-Backbone interact. energy: 0.310 local terms energy: -228.018036 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -56.180 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: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -806.504368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.504368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.304368 (E_RNA) where: Base-Base interactions energy: -464.729 where: short stacking energy: -192.877 Base-Backbone interact. energy: 0.432 local terms energy: -200.007644 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -45.986 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: 414 Temperature: 1.300000 Total energy: -783.781835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.781835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.381835 (E_RNA) where: Base-Base interactions energy: -443.088 where: short stacking energy: -183.887 Base-Backbone interact. energy: -0.219 local terms energy: -200.074695 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -44.063 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: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -744.214758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.214758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.614758 (E_RNA) where: Base-Base interactions energy: -410.299 where: short stacking energy: -159.215 Base-Backbone interact. energy: 3.608 local terms energy: -198.922933 where: bonds (distance) C4'-P energy: -55.425 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -30.429 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: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1071.138187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.138187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.938187 (E_RNA) where: Base-Base interactions energy: -616.684 where: short stacking energy: -268.197 Base-Backbone interact. energy: -2.314 local terms energy: -309.940591 where: bonds (distance) C4'-P energy: -64.981 bonds (distance) P-C4' energy: -66.234 flat angles C4'-P-C4' energy: -63.617 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -76.561 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: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1029.413775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.413775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.413775 (E_RNA) where: Base-Base interactions energy: -609.111 where: short stacking energy: -247.541 Base-Backbone interact. energy: -2.089 local terms energy: -274.214707 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -64.477 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -72.379 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: 415 Temperature: 1.000000 Total energy: -1007.724418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.724418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.724418 (E_RNA) where: Base-Base interactions energy: -573.773 where: short stacking energy: -234.553 Base-Backbone interact. energy: -1.246 local terms energy: -288.705291 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -77.402 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: 415 Temperature: 1.050000 Total energy: -999.932044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.932044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.732044 (E_RNA) where: Base-Base interactions energy: -585.580 where: short stacking energy: -256.751 Base-Backbone interact. energy: -0.459 local terms energy: -271.692841 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -58.704 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -75.777 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: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -897.960244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.960244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.760244 (E_RNA) where: Base-Base interactions energy: -529.410 where: short stacking energy: -211.240 Base-Backbone interact. energy: -3.163 local terms energy: -223.187188 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -55.054 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -56.569 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: 415 Temperature: 1.150000 Total energy: -927.558132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.558132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.358132 (E_RNA) where: Base-Base interactions energy: -536.258 where: short stacking energy: -218.975 Base-Backbone interact. energy: 0.062 local terms energy: -249.162100 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -64.075 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: 415 Temperature: 1.200000 Total energy: -838.159816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.159816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.359816 (E_RNA) where: Base-Base interactions energy: -482.091 where: short stacking energy: -190.358 Base-Backbone interact. energy: 4.039 local terms energy: -223.308176 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -54.706 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -56.962 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: 415 Temperature: 1.250000 Total energy: -804.912387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.912387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.712387 (E_RNA) where: Base-Base interactions energy: -440.776 where: short stacking energy: -186.354 Base-Backbone interact. energy: -1.030 local terms energy: -220.905946 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -42.611 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: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -816.577673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.577673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.577673 (E_RNA) where: Base-Base interactions energy: -464.228 where: short stacking energy: -189.064 Base-Backbone interact. energy: -0.791 local terms energy: -207.558005 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -52.697 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: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -783.140814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.140814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.740814 (E_RNA) where: Base-Base interactions energy: -432.991 where: short stacking energy: -183.514 Base-Backbone interact. energy: 1.260 local terms energy: -211.009521 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -47.455 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: 416 Temperature: 0.900000 Total energy: -1067.900133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.900133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.900133 (E_RNA) where: Base-Base interactions energy: -622.486 where: short stacking energy: -267.881 Base-Backbone interact. energy: -0.349 local terms energy: -301.064325 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -62.460 flat angles C4'-P-C4' energy: -63.196 flat angles P-C4'-P energy: -48.034 tors. eta vs tors. theta energy: -79.045 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: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1059.066847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.066847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.866847 (E_RNA) where: Base-Base interactions energy: -641.304 where: short stacking energy: -258.741 Base-Backbone interact. energy: -0.695 local terms energy: -274.867806 where: bonds (distance) C4'-P energy: -57.176 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -60.278 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -75.125 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: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1007.294298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.294298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.094298 (E_RNA) where: Base-Base interactions energy: -590.066 where: short stacking energy: -249.451 Base-Backbone interact. energy: -1.327 local terms energy: -273.700708 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -62.907 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -77.860 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: 416 Temperature: 1.050000 Total energy: -959.234630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.234630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.234630 (E_RNA) where: Base-Base interactions energy: -551.478 where: short stacking energy: -227.217 Base-Backbone interact. energy: 0.687 local terms energy: -264.443689 where: bonds (distance) C4'-P energy: -57.420 bonds (distance) P-C4' energy: -55.293 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -63.347 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: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -953.858172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.858172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.458172 (E_RNA) where: Base-Base interactions energy: -544.801 where: short stacking energy: -231.753 Base-Backbone interact. energy: -1.131 local terms energy: -267.526930 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -69.617 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: 416 Temperature: 1.150000 Total energy: -895.174146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.174146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.774146 (E_RNA) where: Base-Base interactions energy: -491.086 where: short stacking energy: -207.459 Base-Backbone interact. energy: -0.770 local terms energy: -262.918311 where: bonds (distance) C4'-P energy: -54.342 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -39.673 tors. eta vs tors. theta energy: -65.372 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: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -845.470367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.470367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.270367 (E_RNA) where: Base-Base interactions energy: -471.824 where: short stacking energy: -215.757 Base-Backbone interact. energy: 7.077 local terms energy: -238.523183 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -53.335 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: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -776.677781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.677781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.277781 (E_RNA) where: Base-Base interactions energy: -440.228 where: short stacking energy: -176.596 Base-Backbone interact. energy: -1.593 local terms energy: -194.457123 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -37.229 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: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -822.066691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.066691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.666691 (E_RNA) where: Base-Base interactions energy: -456.547 where: short stacking energy: -176.637 Base-Backbone interact. energy: 0.127 local terms energy: -234.247098 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -54.649 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: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -784.659615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.659615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.259615 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -180.094 Base-Backbone interact. energy: -0.516 local terms energy: -204.490985 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -52.507 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: 417 Temperature: 0.900000 Total energy: -1067.277826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.277826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.277826 (E_RNA) where: Base-Base interactions energy: -644.487 where: short stacking energy: -268.346 Base-Backbone interact. energy: -0.650 local terms energy: -287.141190 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -57.959 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -81.147 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: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1041.457565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.457565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.457565 (E_RNA) where: Base-Base interactions energy: -610.939 where: short stacking energy: -256.436 Base-Backbone interact. energy: 0.334 local terms energy: -286.852052 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -55.921 flat angles C4'-P-C4' energy: -59.635 flat angles P-C4'-P energy: -42.618 tors. eta vs tors. theta energy: -77.466 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: 417 Temperature: 1.000000 Total energy: -1001.256405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.256405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.856405 (E_RNA) where: Base-Base interactions energy: -577.974 where: short stacking energy: -261.739 Base-Backbone interact. energy: -0.941 local terms energy: -281.941694 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -43.340 tors. eta vs tors. theta energy: -81.115 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: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1008.354190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.354190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.954190 (E_RNA) where: Base-Base interactions energy: -591.934 where: short stacking energy: -256.190 Base-Backbone interact. energy: -0.651 local terms energy: -275.369972 where: bonds (distance) C4'-P energy: -52.540 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -59.901 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -75.671 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: 417 Temperature: 1.100000 Total energy: -961.861899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.861899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.661899 (E_RNA) where: Base-Base interactions energy: -550.400 where: short stacking energy: -228.654 Base-Backbone interact. energy: -0.896 local terms energy: -268.365759 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -75.807 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: 417 Temperature: 1.150000 Total energy: -878.022226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.022226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.822226 (E_RNA) where: Base-Base interactions energy: -496.182 where: short stacking energy: -196.935 Base-Backbone interact. energy: -0.807 local terms energy: -238.833876 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -50.946 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: 417 Temperature: 1.200000 Total energy: -856.484801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.484801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.084801 (E_RNA) where: Base-Base interactions energy: -488.488 where: short stacking energy: -217.613 Base-Backbone interact. energy: -1.231 local terms energy: -226.365846 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -52.001 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: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -831.900123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.900123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.900123 (E_RNA) where: Base-Base interactions energy: -472.307 where: short stacking energy: -200.529 Base-Backbone interact. energy: 1.417 local terms energy: -217.010114 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -49.318 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: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -785.809634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.809634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.809634 (E_RNA) where: Base-Base interactions energy: -424.031 where: short stacking energy: -159.122 Base-Backbone interact. energy: 2.744 local terms energy: -220.522440 where: bonds (distance) C4'-P energy: -56.745 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -40.912 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: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -750.910471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.910471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.310471 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -177.708 Base-Backbone interact. energy: -0.625 local terms energy: -187.889878 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -29.973 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: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1066.382652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.382652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.382652 (E_RNA) where: Base-Base interactions energy: -637.980 where: short stacking energy: -264.278 Base-Backbone interact. energy: -1.388 local terms energy: -283.014996 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -43.075 tors. eta vs tors. theta energy: -76.988 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: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1037.853898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.853898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.653898 (E_RNA) where: Base-Base interactions energy: -625.153 where: short stacking energy: -280.274 Base-Backbone interact. energy: -0.871 local terms energy: -269.629762 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -58.489 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -76.243 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: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1006.355341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.355341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.155341 (E_RNA) where: Base-Base interactions energy: -573.233 where: short stacking energy: -253.114 Base-Backbone interact. energy: 0.620 local terms energy: -291.541953 where: bonds (distance) C4'-P energy: -59.248 bonds (distance) P-C4' energy: -59.661 flat angles C4'-P-C4' energy: -60.173 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -81.223 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: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -968.959217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.959217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.959217 (E_RNA) where: Base-Base interactions energy: -569.981 where: short stacking energy: -246.571 Base-Backbone interact. energy: 0.152 local terms energy: -255.130645 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -68.973 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: 418 Temperature: 1.100000 Total energy: -947.161128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.161128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.961128 (E_RNA) where: Base-Base interactions energy: -556.411 where: short stacking energy: -222.423 Base-Backbone interact. energy: -0.950 local terms energy: -247.600119 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -59.131 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: 418 Temperature: 1.150000 Total energy: -859.018211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.018211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.818211 (E_RNA) where: Base-Base interactions energy: -500.600 where: short stacking energy: -210.287 Base-Backbone interact. energy: -2.005 local terms energy: -214.212749 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -59.895 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: 418 Temperature: 1.200000 Total energy: -866.955095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.955095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.755095 (E_RNA) where: Base-Base interactions energy: -486.296 where: short stacking energy: -211.508 Base-Backbone interact. energy: -0.681 local terms energy: -237.777891 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -57.937 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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -827.990701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.990701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.390701 (E_RNA) where: Base-Base interactions energy: -461.591 where: short stacking energy: -207.067 Base-Backbone interact. energy: -0.443 local terms energy: -227.356295 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -49.651 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: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -821.844986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.844986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.244986 (E_RNA) where: Base-Base interactions energy: -446.730 where: short stacking energy: -181.592 Base-Backbone interact. energy: 0.105 local terms energy: -236.620277 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -41.653 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: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -763.878807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.878807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.278807 (E_RNA) where: Base-Base interactions energy: -425.016 where: short stacking energy: -177.809 Base-Backbone interact. energy: -0.662 local terms energy: -199.601560 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -39.031 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: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1066.217527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.217527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.217527 (E_RNA) where: Base-Base interactions energy: -632.019 where: short stacking energy: -272.735 Base-Backbone interact. energy: -0.935 local terms energy: -289.263762 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -61.528 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -83.906 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: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1039.215894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.215894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.815894 (E_RNA) where: Base-Base interactions energy: -616.777 where: short stacking energy: -269.736 Base-Backbone interact. energy: 0.058 local terms energy: -282.097223 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -62.699 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -83.379 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1014.207443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.207443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.207443 (E_RNA) where: Base-Base interactions energy: -595.258 where: short stacking energy: -256.029 Base-Backbone interact. energy: -0.659 local terms energy: -274.290361 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -76.751 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: 419 Temperature: 1.050000 Total energy: -963.855835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.855835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.855835 (E_RNA) where: Base-Base interactions energy: -556.238 where: short stacking energy: -236.183 Base-Backbone interact. energy: -0.481 local terms energy: -263.136351 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -74.365 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: 419 Temperature: 1.100000 Total energy: -963.995611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.995611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.995611 (E_RNA) where: Base-Base interactions energy: -567.087 where: short stacking energy: -241.890 Base-Backbone interact. energy: -0.496 local terms energy: -252.412712 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -64.623 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: 419 Temperature: 1.150000 Total energy: -905.489951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.489951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.489951 (E_RNA) where: Base-Base interactions energy: -514.802 where: short stacking energy: -216.865 Base-Backbone interact. energy: 1.205 local terms energy: -247.893496 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -57.478 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: 419 Temperature: 1.200000 Total energy: -832.576344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.576344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.176344 (E_RNA) where: Base-Base interactions energy: -468.945 where: short stacking energy: -185.982 Base-Backbone interact. energy: -0.689 local terms energy: -222.542129 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -42.047 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: 419 Temperature: 1.250000 Total energy: -837.270215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.270215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.270215 (E_RNA) where: Base-Base interactions energy: -473.282 where: short stacking energy: -191.787 Base-Backbone interact. energy: -0.044 local terms energy: -219.944228 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -54.014 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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -809.745924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.745924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.745924 (E_RNA) where: Base-Base interactions energy: -455.860 where: short stacking energy: -184.966 Base-Backbone interact. energy: -0.728 local terms energy: -209.158281 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -47.977 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: 419 Temperature: 1.350000 Total energy: -788.783282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.783282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.183282 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -183.327 Base-Backbone interact. energy: 0.420 local terms energy: -216.464488 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -43.793 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: 420 Temperature: 0.900000 Total energy: -1050.304576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.304576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.104576 (E_RNA) where: Base-Base interactions energy: -633.680 where: short stacking energy: -287.458 Base-Backbone interact. energy: 0.809 local terms energy: -275.233726 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -61.604 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -78.242 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: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1055.864711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.864711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.664711 (E_RNA) where: Base-Base interactions energy: -640.057 where: short stacking energy: -267.211 Base-Backbone interact. energy: -0.524 local terms energy: -273.083760 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -80.350 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: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -987.365476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.365476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.165476 (E_RNA) where: Base-Base interactions energy: -588.525 where: short stacking energy: -249.329 Base-Backbone interact. energy: 0.039 local terms energy: -256.679136 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -63.531 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: 420 Temperature: 1.050000 Total energy: -987.557726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.557726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.557726 (E_RNA) where: Base-Base interactions energy: -599.918 where: short stacking energy: -241.872 Base-Backbone interact. energy: 0.119 local terms energy: -243.758451 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -67.727 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: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -940.651356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.651356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.451356 (E_RNA) where: Base-Base interactions energy: -546.998 where: short stacking energy: -221.228 Base-Backbone interact. energy: -1.249 local terms energy: -250.204595 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -69.145 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: 420 Temperature: 1.150000 Total energy: -898.213883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.213883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.013883 (E_RNA) where: Base-Base interactions energy: -510.057 where: short stacking energy: -220.072 Base-Backbone interact. energy: 2.991 local terms energy: -248.947311 where: bonds (distance) C4'-P energy: -51.225 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -63.078 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: 420 Temperature: 1.200000 Total energy: -889.307872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.307872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.907872 (E_RNA) where: Base-Base interactions energy: -509.954 where: short stacking energy: -220.549 Base-Backbone interact. energy: -0.508 local terms energy: -238.445850 where: bonds (distance) C4'-P energy: -54.319 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -54.137 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: 420 Temperature: 1.250000 Total energy: -824.141451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.141451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.541451 (E_RNA) where: Base-Base interactions energy: -460.452 where: short stacking energy: -203.266 Base-Backbone interact. energy: -1.584 local terms energy: -223.505139 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -61.100 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: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -795.356290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.356290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.956290 (E_RNA) where: Base-Base interactions energy: -463.673 where: short stacking energy: -195.353 Base-Backbone interact. energy: -0.033 local terms energy: -191.250220 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -52.016 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: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -773.991102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.991102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.991102 (E_RNA) where: Base-Base interactions energy: -429.228 where: short stacking energy: -168.138 Base-Backbone interact. energy: 2.171 local terms energy: -202.934174 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -46.242 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: 421 Temperature: 0.900000 Total energy: -1053.236368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.236368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.236368 (E_RNA) where: Base-Base interactions energy: -630.205 where: short stacking energy: -270.637 Base-Backbone interact. energy: 0.011 local terms energy: -279.042854 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -77.359 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: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1052.402488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.402488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.402488 (E_RNA) where: Base-Base interactions energy: -629.465 where: short stacking energy: -244.931 Base-Backbone interact. energy: 0.033 local terms energy: -278.970595 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -49.753 tors. eta vs tors. theta energy: -63.861 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: 421 Temperature: 1.000000 Total energy: -1029.404719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.404719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.404719 (E_RNA) where: Base-Base interactions energy: -588.472 where: short stacking energy: -261.409 Base-Backbone interact. energy: -3.073 local terms energy: -293.859880 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -64.618 flat angles P-C4'-P energy: -42.058 tors. eta vs tors. theta energy: -77.244 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: 421 Temperature: 1.050000 Total energy: -981.796000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.796000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.796000 (E_RNA) where: Base-Base interactions energy: -563.312 where: short stacking energy: -241.310 Base-Backbone interact. energy: -0.372 local terms energy: -283.112201 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -76.960 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: 421 Temperature: 1.100000 Total energy: -954.341222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.341222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.141222 (E_RNA) where: Base-Base interactions energy: -559.805 where: short stacking energy: -232.570 Base-Backbone interact. energy: 5.061 local terms energy: -257.397370 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -67.484 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: 421 Temperature: 1.150000 Total energy: -871.606383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.606383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.006383 (E_RNA) where: Base-Base interactions energy: -511.726 where: short stacking energy: -238.198 Base-Backbone interact. energy: -1.915 local terms energy: -219.365788 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -60.082 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: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -866.679756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.679756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.479756 (E_RNA) where: Base-Base interactions energy: -492.328 where: short stacking energy: -195.515 Base-Backbone interact. energy: -1.660 local terms energy: -230.491931 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -57.015 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: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -812.084078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.084078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.684078 (E_RNA) where: Base-Base interactions energy: -434.608 where: short stacking energy: -180.141 Base-Backbone interact. energy: -2.267 local terms energy: -234.809105 where: bonds (distance) C4'-P energy: -54.452 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -43.682 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: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -806.263294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.263294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.263294 (E_RNA) where: Base-Base interactions energy: -463.356 where: short stacking energy: -201.257 Base-Backbone interact. energy: -0.411 local terms energy: -207.496036 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -52.798 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: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -781.949443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.949443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.949443 (E_RNA) where: Base-Base interactions energy: -445.432 where: short stacking energy: -182.488 Base-Backbone interact. energy: -0.731 local terms energy: -200.787095 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -44.184 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: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1072.276105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.276105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.276105 (E_RNA) where: Base-Base interactions energy: -650.529 where: short stacking energy: -237.880 Base-Backbone interact. energy: 0.773 local terms energy: -278.520250 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -47.355 tors. eta vs tors. theta energy: -69.131 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: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1050.772627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.772627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.772627 (E_RNA) where: Base-Base interactions energy: -625.360 where: short stacking energy: -279.377 Base-Backbone interact. energy: -2.380 local terms energy: -279.032219 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -82.353 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: 422 Temperature: 1.000000 Total energy: -1030.058173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.058173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.858173 (E_RNA) where: Base-Base interactions energy: -597.863 where: short stacking energy: -251.899 Base-Backbone interact. energy: 1.531 local terms energy: -291.526521 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -67.449 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -77.587 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: 422 Temperature: 1.050000 Total energy: -991.345077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.345077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.345077 (E_RNA) where: Base-Base interactions energy: -558.572 where: short stacking energy: -226.717 Base-Backbone interact. energy: 0.109 local terms energy: -288.882119 where: bonds (distance) C4'-P energy: -54.587 bonds (distance) P-C4' energy: -61.740 flat angles C4'-P-C4' energy: -64.322 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -72.393 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: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -965.075301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.075301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.475301 (E_RNA) where: Base-Base interactions energy: -565.898 where: short stacking energy: -233.383 Base-Backbone interact. energy: -1.692 local terms energy: -258.885236 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -61.331 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -64.452 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: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -882.386598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.386598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.386598 (E_RNA) where: Base-Base interactions energy: -488.255 where: short stacking energy: -197.786 Base-Backbone interact. energy: -0.878 local terms energy: -249.253776 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -63.906 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: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -842.998811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.998811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.598811 (E_RNA) where: Base-Base interactions energy: -479.290 where: short stacking energy: -203.270 Base-Backbone interact. energy: 1.106 local terms energy: -224.414494 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -52.477 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: 422 Temperature: 1.250000 Total energy: -793.692620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.692620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.292620 (E_RNA) where: Base-Base interactions energy: -443.322 where: short stacking energy: -175.058 Base-Backbone interact. energy: -0.233 local terms energy: -209.737309 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -38.857 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: 422 Temperature: 1.300000 Total energy: -798.744796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.744796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.344796 (E_RNA) where: Base-Base interactions energy: -450.473 where: short stacking energy: -176.793 Base-Backbone interact. energy: 1.768 local terms energy: -209.639651 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -46.903 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: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -807.974984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.974984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.774984 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -183.900 Base-Backbone interact. energy: -1.652 local terms energy: -226.787321 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -48.254 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: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1076.225050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.225050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.225050 (E_RNA) where: Base-Base interactions energy: -653.956 where: short stacking energy: -263.823 Base-Backbone interact. energy: -1.086 local terms energy: -277.183213 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -58.751 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -70.810 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: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1040.902873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.902873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.902873 (E_RNA) where: Base-Base interactions energy: -627.647 where: short stacking energy: -265.666 Base-Backbone interact. energy: -0.769 local terms energy: -268.486273 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -59.614 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -78.256 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: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1019.109186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.109186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.909186 (E_RNA) where: Base-Base interactions energy: -605.988 where: short stacking energy: -265.221 Base-Backbone interact. energy: -1.544 local terms energy: -269.377252 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -60.422 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -78.988 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: 423 Temperature: 1.050000 Total energy: -996.548004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.548004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.948004 (E_RNA) where: Base-Base interactions energy: -584.225 where: short stacking energy: -262.064 Base-Backbone interact. energy: 0.891 local terms energy: -274.614672 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -63.105 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -78.226 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: 423 Temperature: 1.100000 Total energy: -975.244730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.244730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.044730 (E_RNA) where: Base-Base interactions energy: -593.369 where: short stacking energy: -242.676 Base-Backbone interact. energy: -2.953 local terms energy: -236.723112 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -65.254 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: 423 Temperature: 1.150000 Total energy: -858.078992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.078992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.878992 (E_RNA) where: Base-Base interactions energy: -463.562 where: short stacking energy: -199.585 Base-Backbone interact. energy: -1.268 local terms energy: -251.049250 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -58.961 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -55.598 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: 423 Temperature: 1.200000 Total energy: -847.195084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.195084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.595084 (E_RNA) where: Base-Base interactions energy: -469.106 where: short stacking energy: -210.327 Base-Backbone interact. energy: -1.139 local terms energy: -238.349483 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -58.126 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -65.521 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: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -810.835267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.835267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.035267 (E_RNA) where: Base-Base interactions energy: -451.156 where: short stacking energy: -178.993 Base-Backbone interact. energy: -0.319 local terms energy: -222.560606 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -47.324 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: 423 Temperature: 1.300000 Total energy: -804.761724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.761724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.961724 (E_RNA) where: Base-Base interactions energy: -461.605 where: short stacking energy: -201.145 Base-Backbone interact. energy: -0.179 local terms energy: -206.177618 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -48.641 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: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -781.343368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.343368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.143368 (E_RNA) where: Base-Base interactions energy: -418.310 where: short stacking energy: -162.908 Base-Backbone interact. energy: -1.012 local terms energy: -219.821026 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -48.537 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: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1064.355045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.355045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.155045 (E_RNA) where: Base-Base interactions energy: -630.860 where: short stacking energy: -275.654 Base-Backbone interact. energy: -0.865 local terms energy: -290.429835 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -46.728 tors. eta vs tors. theta energy: -73.703 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: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1043.602549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.602549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.402549 (E_RNA) where: Base-Base interactions energy: -620.096 where: short stacking energy: -276.174 Base-Backbone interact. energy: -1.158 local terms energy: -280.148184 where: bonds (distance) C4'-P energy: -55.932 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -82.668 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: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1008.764939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.764939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.764939 (E_RNA) where: Base-Base interactions energy: -593.535 where: short stacking energy: -257.359 Base-Backbone interact. energy: -0.507 local terms energy: -270.722665 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -79.420 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: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -984.986706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.986706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.586706 (E_RNA) where: Base-Base interactions energy: -576.856 where: short stacking energy: -244.668 Base-Backbone interact. energy: -1.278 local terms energy: -266.453265 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -62.457 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -75.368 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: 424 Temperature: 1.100000 Total energy: -887.770008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.770008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.570008 (E_RNA) where: Base-Base interactions energy: -503.753 where: short stacking energy: -204.481 Base-Backbone interact. energy: -0.787 local terms energy: -241.029623 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -55.436 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: 424 Temperature: 1.150000 Total energy: -933.922375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.922375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.322375 (E_RNA) where: Base-Base interactions energy: -532.566 where: short stacking energy: -212.640 Base-Backbone interact. energy: -1.912 local terms energy: -260.844233 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -56.304 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -59.836 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: 424 Temperature: 1.200000 Total energy: -843.347882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.347882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.747882 (E_RNA) where: Base-Base interactions energy: -460.288 where: short stacking energy: -199.636 Base-Backbone interact. energy: -0.964 local terms energy: -243.495914 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -55.582 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -61.072 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: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -836.558053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.558053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.558053 (E_RNA) where: Base-Base interactions energy: -481.104 where: short stacking energy: -202.656 Base-Backbone interact. energy: 3.942 local terms energy: -215.395775 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -53.570 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: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -806.038004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.038004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.038004 (E_RNA) where: Base-Base interactions energy: -445.408 where: short stacking energy: -188.763 Base-Backbone interact. energy: -1.881 local terms energy: -214.749324 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -54.090 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: 424 Temperature: 1.350000 Total energy: -749.741582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.741582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.341582 (E_RNA) where: Base-Base interactions energy: -409.421 where: short stacking energy: -142.194 Base-Backbone interact. energy: -1.986 local terms energy: -197.935011 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -39.978 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: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1076.637552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.637552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.437552 (E_RNA) where: Base-Base interactions energy: -634.105 where: short stacking energy: -273.169 Base-Backbone interact. energy: -0.992 local terms energy: -299.340351 where: bonds (distance) C4'-P energy: -58.247 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -66.413 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -88.015 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: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1048.661275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.661275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.461275 (E_RNA) where: Base-Base interactions energy: -617.581 where: short stacking energy: -273.032 Base-Backbone interact. energy: 1.864 local terms energy: -290.744085 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -43.514 tors. eta vs tors. theta energy: -82.442 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: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1018.807788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.807788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.207788 (E_RNA) where: Base-Base interactions energy: -599.122 where: short stacking energy: -257.626 Base-Backbone interact. energy: -2.048 local terms energy: -279.037332 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -62.632 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -73.249 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: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -996.686544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.686544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.286544 (E_RNA) where: Base-Base interactions energy: -581.076 where: short stacking energy: -236.859 Base-Backbone interact. energy: -2.504 local terms energy: -272.706351 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -78.205 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: 425 Temperature: 1.100000 Total energy: -944.686814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.686814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.686814 (E_RNA) where: Base-Base interactions energy: -546.121 where: short stacking energy: -228.355 Base-Backbone interact. energy: 0.212 local terms energy: -254.777659 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -58.239 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: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -923.122067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.122067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.922067 (E_RNA) where: Base-Base interactions energy: -516.565 where: short stacking energy: -199.786 Base-Backbone interact. energy: 0.517 local terms energy: -264.874166 where: bonds (distance) C4'-P energy: -56.149 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -61.794 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: 425 Temperature: 1.200000 Total energy: -834.665461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.665461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.465461 (E_RNA) where: Base-Base interactions energy: -467.391 where: short stacking energy: -192.938 Base-Backbone interact. energy: 2.281 local terms energy: -227.355918 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -46.935 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: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -847.716470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.716470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.116470 (E_RNA) where: Base-Base interactions energy: -487.853 where: short stacking energy: -205.592 Base-Backbone interact. energy: -0.378 local terms energy: -220.885745 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -40.084 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: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -841.606431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.606431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.606431 (E_RNA) where: Base-Base interactions energy: -478.304 where: short stacking energy: -194.804 Base-Backbone interact. energy: 1.169 local terms energy: -220.471781 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -59.569 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: 425 Temperature: 1.350000 Total energy: -780.275941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.275941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.475941 (E_RNA) where: Base-Base interactions energy: -439.724 where: short stacking energy: -162.105 Base-Backbone interact. energy: 4.352 local terms energy: -208.104288 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -47.758 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: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1061.851241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.851241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.851241 (E_RNA) where: Base-Base interactions energy: -629.948 where: short stacking energy: -260.306 Base-Backbone interact. energy: 0.194 local terms energy: -288.097452 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -63.217 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -79.843 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: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1036.583579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.583579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.583579 (E_RNA) where: Base-Base interactions energy: -596.088 where: short stacking energy: -258.839 Base-Backbone interact. energy: -3.953 local terms energy: -292.543012 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -57.161 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -79.275 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: 426 Temperature: 1.000000 Total energy: -1031.841126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.841126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.841126 (E_RNA) where: Base-Base interactions energy: -601.325 where: short stacking energy: -272.858 Base-Backbone interact. energy: -1.264 local terms energy: -285.251689 where: bonds (distance) C4'-P energy: -58.770 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -59.508 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -76.447 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: 426 Temperature: 1.050000 Total energy: -982.236816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.236816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.236816 (E_RNA) where: Base-Base interactions energy: -569.474 where: short stacking energy: -242.526 Base-Backbone interact. energy: 0.986 local terms energy: -269.749431 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -69.971 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: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -952.001336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.001336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.601336 (E_RNA) where: Base-Base interactions energy: -560.342 where: short stacking energy: -239.877 Base-Backbone interact. energy: -1.078 local terms energy: -250.181156 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -58.258 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -61.184 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: 426 Temperature: 1.150000 Total energy: -906.972389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.972389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.772389 (E_RNA) where: Base-Base interactions energy: -524.272 where: short stacking energy: -219.445 Base-Backbone interact. energy: -0.838 local terms energy: -239.662384 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -59.100 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -59.897 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: 426 Temperature: 1.200000 Total energy: -875.506093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.506093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.706093 (E_RNA) where: Base-Base interactions energy: -503.548 where: short stacking energy: -208.223 Base-Backbone interact. energy: -1.132 local terms energy: -234.025519 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -57.317 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -59.604 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: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -856.430379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.430379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.830379 (E_RNA) where: Base-Base interactions energy: -499.555 where: short stacking energy: -200.692 Base-Backbone interact. energy: -0.542 local terms energy: -217.733340 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -56.531 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.748 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: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -856.320572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.320572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.320572 (E_RNA) where: Base-Base interactions energy: -485.863 where: short stacking energy: -210.393 Base-Backbone interact. energy: 0.139 local terms energy: -226.596797 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -58.691 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: 426 Temperature: 1.350000 Total energy: -774.582867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.582867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.382867 (E_RNA) where: Base-Base interactions energy: -436.407 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.402 local terms energy: -195.574118 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -44.194 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: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1062.721814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.721814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.721814 (E_RNA) where: Base-Base interactions energy: -631.235 where: short stacking energy: -261.866 Base-Backbone interact. energy: -1.807 local terms energy: -285.680421 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -64.769 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -73.798 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: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1022.533535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.533535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.333535 (E_RNA) where: Base-Base interactions energy: -588.250 where: short stacking energy: -254.629 Base-Backbone interact. energy: -0.170 local terms energy: -291.914106 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -66.627 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -76.355 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1009.708290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.708290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.308290 (E_RNA) where: Base-Base interactions energy: -586.817 where: short stacking energy: -244.703 Base-Backbone interact. energy: -1.609 local terms energy: -280.882885 where: bonds (distance) C4'-P energy: -63.904 bonds (distance) P-C4' energy: -56.899 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -74.218 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: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -988.938889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.938889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.938889 (E_RNA) where: Base-Base interactions energy: -576.725 where: short stacking energy: -233.731 Base-Backbone interact. energy: -0.421 local terms energy: -267.793481 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -74.409 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: 427 Temperature: 1.100000 Total energy: -925.453236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.453236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.053236 (E_RNA) where: Base-Base interactions energy: -528.347 where: short stacking energy: -222.019 Base-Backbone interact. energy: -2.520 local terms energy: -254.186151 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -57.981 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -61.693 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: 427 Temperature: 1.150000 Total energy: -901.361870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.361870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.361870 (E_RNA) where: Base-Base interactions energy: -530.481 where: short stacking energy: -217.513 Base-Backbone interact. energy: -0.632 local terms energy: -226.248901 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -57.845 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: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -869.915524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.915524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.515524 (E_RNA) where: Base-Base interactions energy: -497.357 where: short stacking energy: -203.490 Base-Backbone interact. energy: -0.716 local terms energy: -231.442468 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -55.544 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: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -827.803299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.803299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.203299 (E_RNA) where: Base-Base interactions energy: -473.106 where: short stacking energy: -187.659 Base-Backbone interact. energy: -0.525 local terms energy: -215.572669 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -54.170 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: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -867.069235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.069235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.869235 (E_RNA) where: Base-Base interactions energy: -505.755 where: short stacking energy: -202.047 Base-Backbone interact. energy: -0.661 local terms energy: -218.452853 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -49.192 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: 427 Temperature: 1.350000 Total energy: -781.431411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.431411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.431411 (E_RNA) where: Base-Base interactions energy: -423.955 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.293 local terms energy: -213.183306 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -48.240 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: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1050.633322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.633322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.433322 (E_RNA) where: Base-Base interactions energy: -622.303 where: short stacking energy: -277.506 Base-Backbone interact. energy: 0.182 local terms energy: -286.311631 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -60.760 flat angles C4'-P-C4' energy: -64.280 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -74.167 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: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1042.720050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.720050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.320050 (E_RNA) where: Base-Base interactions energy: -625.946 where: short stacking energy: -250.948 Base-Backbone interact. energy: -2.382 local terms energy: -273.991685 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -76.855 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: 428 Temperature: 1.000000 Total energy: -1026.460355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.460355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.460355 (E_RNA) where: Base-Base interactions energy: -599.458 where: short stacking energy: -264.774 Base-Backbone interact. energy: -2.554 local terms energy: -280.448199 where: bonds (distance) C4'-P energy: -55.990 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -81.284 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: 428 Temperature: 1.050000 Total energy: -980.729811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.729811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.329811 (E_RNA) where: Base-Base interactions energy: -586.695 where: short stacking energy: -242.506 Base-Backbone interact. energy: -1.416 local terms energy: -252.218664 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -70.759 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: 428 Temperature: 1.100000 Total energy: -928.573876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.573876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.173876 (E_RNA) where: Base-Base interactions energy: -541.773 where: short stacking energy: -212.053 Base-Backbone interact. energy: 1.621 local terms energy: -248.021761 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -60.744 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: 428 Temperature: 1.150000 Total energy: -907.437303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.437303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.237303 (E_RNA) where: Base-Base interactions energy: -521.897 where: short stacking energy: -219.675 Base-Backbone interact. energy: 0.124 local terms energy: -243.463835 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -57.876 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -66.000 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: 428 Temperature: 1.200000 Total energy: -867.707957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.707957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.307957 (E_RNA) where: Base-Base interactions energy: -489.066 where: short stacking energy: -207.563 Base-Backbone interact. energy: 1.710 local terms energy: -239.952186 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -54.010 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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -840.802064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.802064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.202064 (E_RNA) where: Base-Base interactions energy: -478.655 where: short stacking energy: -205.504 Base-Backbone interact. energy: -0.220 local terms energy: -223.326854 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -60.010 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: 428 Temperature: 1.300000 Total energy: -805.292508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.292508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.492508 (E_RNA) where: Base-Base interactions energy: -451.267 where: short stacking energy: -190.848 Base-Backbone interact. energy: 2.179 local terms energy: -219.404420 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -60.536 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: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -751.211193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.211193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.411193 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.956 local terms energy: -193.787828 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -33.498 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: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1051.242588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.242588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.242588 (E_RNA) where: Base-Base interactions energy: -627.981 where: short stacking energy: -267.671 Base-Backbone interact. energy: -1.272 local terms energy: -277.990004 where: bonds (distance) C4'-P energy: -56.711 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -72.806 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: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1026.155378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.155378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.955378 (E_RNA) where: Base-Base interactions energy: -607.429 where: short stacking energy: -246.142 Base-Backbone interact. energy: -0.732 local terms energy: -275.794474 where: bonds (distance) C4'-P energy: -56.176 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -64.100 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -73.695 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: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1041.280104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.280104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.280104 (E_RNA) where: Base-Base interactions energy: -614.270 where: short stacking energy: -248.564 Base-Backbone interact. energy: -0.732 local terms energy: -282.278233 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -57.607 flat angles C4'-P-C4' energy: -58.776 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -74.910 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: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -996.799278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.799278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.799278 (E_RNA) where: Base-Base interactions energy: -588.083 where: short stacking energy: -239.729 Base-Backbone interact. energy: 0.030 local terms energy: -264.746403 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -71.019 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: 429 Temperature: 1.100000 Total energy: -929.146187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.146187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.946187 (E_RNA) where: Base-Base interactions energy: -543.988 where: short stacking energy: -224.724 Base-Backbone interact. energy: -1.240 local terms energy: -241.718373 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -63.960 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: 429 Temperature: 1.150000 Total energy: -899.996897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.996897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.396897 (E_RNA) where: Base-Base interactions energy: -532.089 where: short stacking energy: -228.037 Base-Backbone interact. energy: -1.493 local terms energy: -227.815419 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -62.498 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -59.479 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: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -877.643535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.643535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.443535 (E_RNA) where: Base-Base interactions energy: -516.333 where: short stacking energy: -220.066 Base-Backbone interact. energy: 0.854 local terms energy: -219.964843 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -53.362 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: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -828.089541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.089541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.889541 (E_RNA) where: Base-Base interactions energy: -469.484 where: short stacking energy: -188.267 Base-Backbone interact. energy: -1.226 local terms energy: -215.178859 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -46.440 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: 429 Temperature: 1.300000 Total energy: -804.950216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.950216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.950216 (E_RNA) where: Base-Base interactions energy: -426.198 where: short stacking energy: -184.771 Base-Backbone interact. energy: 0.815 local terms energy: -235.567433 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -52.376 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -751.751165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.751165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.751165 (E_RNA) where: Base-Base interactions energy: -422.603 where: short stacking energy: -173.675 Base-Backbone interact. energy: 0.744 local terms energy: -185.891920 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -36.719 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: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1061.473141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.473141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.473141 (E_RNA) where: Base-Base interactions energy: -632.960 where: short stacking energy: -267.073 Base-Backbone interact. energy: -2.210 local terms energy: -282.303713 where: bonds (distance) C4'-P energy: -54.666 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -85.318 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1022.215694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.215694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.015694 (E_RNA) where: Base-Base interactions energy: -609.324 where: short stacking energy: -260.679 Base-Backbone interact. energy: -0.618 local terms energy: -270.074147 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -76.546 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: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1010.864373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.864373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.264373 (E_RNA) where: Base-Base interactions energy: -598.805 where: short stacking energy: -253.186 Base-Backbone interact. energy: 0.614 local terms energy: -274.073376 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -65.817 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -70.121 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: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1013.116541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.116541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.316541 (E_RNA) where: Base-Base interactions energy: -604.748 where: short stacking energy: -241.783 Base-Backbone interact. energy: -0.070 local terms energy: -271.498615 where: bonds (distance) C4'-P energy: -56.843 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -68.504 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: 430 Temperature: 1.100000 Total energy: -918.399619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.399619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.999619 (E_RNA) where: Base-Base interactions energy: -509.631 where: short stacking energy: -219.048 Base-Backbone interact. energy: -0.896 local terms energy: -267.473518 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -54.435 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -71.346 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: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -912.904412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.904412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.704412 (E_RNA) where: Base-Base interactions energy: -520.932 where: short stacking energy: -223.790 Base-Backbone interact. energy: -0.238 local terms energy: -249.534649 where: bonds (distance) C4'-P energy: -53.458 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -64.733 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: 430 Temperature: 1.200000 Total energy: -888.778664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.778664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.578664 (E_RNA) where: Base-Base interactions energy: -516.038 where: short stacking energy: -204.883 Base-Backbone interact. energy: -1.651 local terms energy: -228.889315 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -55.219 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: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -799.982422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.982422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.382422 (E_RNA) where: Base-Base interactions energy: -425.200 where: short stacking energy: -169.200 Base-Backbone interact. energy: -1.805 local terms energy: -234.377329 where: bonds (distance) C4'-P energy: -57.064 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -43.928 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: 430 Temperature: 1.300000 Total energy: -763.545587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.545587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.945587 (E_RNA) where: Base-Base interactions energy: -421.435 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.510 local terms energy: -203.001058 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -45.290 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: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -770.391196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.391196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.991196 (E_RNA) where: Base-Base interactions energy: -422.984 where: short stacking energy: -179.110 Base-Backbone interact. energy: 0.802 local terms energy: -207.809664 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -43.579 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: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1075.903725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.903725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.503725 (E_RNA) where: Base-Base interactions energy: -634.403 where: short stacking energy: -268.891 Base-Backbone interact. energy: -3.162 local terms energy: -297.939129 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -65.212 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -83.148 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: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1014.799063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.799063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.799063 (E_RNA) where: Base-Base interactions energy: -584.474 where: short stacking energy: -242.412 Base-Backbone interact. energy: -1.554 local terms energy: -284.770469 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -58.305 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -76.236 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: 431 Temperature: 1.000000 Total energy: -1014.929075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.929075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.929075 (E_RNA) where: Base-Base interactions energy: -590.379 where: short stacking energy: -273.566 Base-Backbone interact. energy: -0.576 local terms energy: -279.973962 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -57.878 flat angles C4'-P-C4' energy: -57.718 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -84.097 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: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1021.552888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.552888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.352888 (E_RNA) where: Base-Base interactions energy: -620.226 where: short stacking energy: -261.588 Base-Backbone interact. energy: -0.337 local terms energy: -258.789148 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -77.925 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: 431 Temperature: 1.100000 Total energy: -941.816591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.816591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.616591 (E_RNA) where: Base-Base interactions energy: -552.103 where: short stacking energy: -241.161 Base-Backbone interact. energy: 0.521 local terms energy: -248.034814 where: bonds (distance) C4'-P energy: -58.816 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -71.900 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: 431 Temperature: 1.150000 Total energy: -888.900728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.900728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.500728 (E_RNA) where: Base-Base interactions energy: -496.081 where: short stacking energy: -220.199 Base-Backbone interact. energy: -1.524 local terms energy: -250.895061 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -62.154 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: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -861.982651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.982651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.782651 (E_RNA) where: Base-Base interactions energy: -484.603 where: short stacking energy: -181.371 Base-Backbone interact. energy: 0.652 local terms energy: -235.832378 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -53.872 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: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -815.311521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.311521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.911521 (E_RNA) where: Base-Base interactions energy: -460.385 where: short stacking energy: -179.449 Base-Backbone interact. energy: 0.579 local terms energy: -215.105670 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -38.193 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: 431 Temperature: 1.300000 Total energy: -777.323367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.323367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.123367 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -179.725 Base-Backbone interact. energy: -0.335 local terms energy: -223.524102 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -45.704 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: 431 Temperature: 1.350000 Total energy: -759.498136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.498136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.098136 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -179.968 Base-Backbone interact. energy: -0.572 local terms energy: -198.240661 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -43.538 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: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1054.505607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.505607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.305607 (E_RNA) where: Base-Base interactions energy: -622.405 where: short stacking energy: -268.179 Base-Backbone interact. energy: -1.879 local terms energy: -288.022344 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -61.917 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -83.916 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: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1039.800761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.800761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.800761 (E_RNA) where: Base-Base interactions energy: -596.458 where: short stacking energy: -258.148 Base-Backbone interact. energy: -1.688 local terms energy: -297.655024 where: bonds (distance) C4'-P energy: -57.806 bonds (distance) P-C4' energy: -62.374 flat angles C4'-P-C4' energy: -59.751 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -76.280 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: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1001.397728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.397728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.397728 (E_RNA) where: Base-Base interactions energy: -615.419 where: short stacking energy: -267.148 Base-Backbone interact. energy: -0.945 local terms energy: -241.033716 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -76.691 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: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1018.365183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.365183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.365183 (E_RNA) where: Base-Base interactions energy: -598.737 where: short stacking energy: -237.038 Base-Backbone interact. energy: -0.758 local terms energy: -274.871059 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -62.221 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -69.055 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: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -914.180174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.180174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.180174 (E_RNA) where: Base-Base interactions energy: -519.670 where: short stacking energy: -212.524 Base-Backbone interact. energy: -0.478 local terms energy: -250.032584 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -51.504 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: 432 Temperature: 1.150000 Total energy: -908.396673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.396673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.396673 (E_RNA) where: Base-Base interactions energy: -520.768 where: short stacking energy: -226.109 Base-Backbone interact. energy: 0.507 local terms energy: -244.135688 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -65.714 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: 432 Temperature: 1.200000 Total energy: -830.658863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.658863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.258863 (E_RNA) where: Base-Base interactions energy: -475.632 where: short stacking energy: -187.361 Base-Backbone interact. energy: -1.633 local terms energy: -212.994031 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -41.452 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: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -796.038787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.038787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.438787 (E_RNA) where: Base-Base interactions energy: -442.020 where: short stacking energy: -172.523 Base-Backbone interact. energy: 0.233 local terms energy: -215.651172 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -55.064 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -41.894 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: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -773.440928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.440928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.440928 (E_RNA) where: Base-Base interactions energy: -424.913 where: short stacking energy: -162.794 Base-Backbone interact. energy: 0.022 local terms energy: -204.550335 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -39.186 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: 432 Temperature: 1.350000 Total energy: -746.825009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.825009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.625009 (E_RNA) where: Base-Base interactions energy: -411.030 where: short stacking energy: -173.624 Base-Backbone interact. energy: 2.532 local terms energy: -196.126305 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -35.919 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: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1058.062304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.062304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.662304 (E_RNA) where: Base-Base interactions energy: -616.356 where: short stacking energy: -260.805 Base-Backbone interact. energy: -1.100 local terms energy: -300.206598 where: bonds (distance) C4'-P energy: -60.445 bonds (distance) P-C4' energy: -60.066 flat angles C4'-P-C4' energy: -66.657 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -76.728 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: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1025.436012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.436012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.436012 (E_RNA) where: Base-Base interactions energy: -604.358 where: short stacking energy: -265.189 Base-Backbone interact. energy: -4.773 local terms energy: -272.304852 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -77.815 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: 433 Temperature: 1.000000 Total energy: -1005.516948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.516948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.316948 (E_RNA) where: Base-Base interactions energy: -587.991 where: short stacking energy: -247.069 Base-Backbone interact. energy: -1.092 local terms energy: -274.233938 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -73.187 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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1015.980952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.980952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.380952 (E_RNA) where: Base-Base interactions energy: -622.013 where: short stacking energy: -251.908 Base-Backbone interact. energy: -0.834 local terms energy: -254.533696 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -56.460 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -66.870 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: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -938.454246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.454246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.254246 (E_RNA) where: Base-Base interactions energy: -558.278 where: short stacking energy: -231.402 Base-Backbone interact. energy: -1.170 local terms energy: -236.806224 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -57.148 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: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -901.310532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.310532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.310532 (E_RNA) where: Base-Base interactions energy: -506.255 where: short stacking energy: -218.091 Base-Backbone interact. energy: -0.465 local terms energy: -250.590318 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -65.888 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: 433 Temperature: 1.200000 Total energy: -847.559335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.559335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.559335 (E_RNA) where: Base-Base interactions energy: -493.118 where: short stacking energy: -204.096 Base-Backbone interact. energy: 1.322 local terms energy: -211.763522 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -47.153 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: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -786.602735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.602735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.602735 (E_RNA) where: Base-Base interactions energy: -434.471 where: short stacking energy: -183.452 Base-Backbone interact. energy: 3.596 local terms energy: -211.728682 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -50.893 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: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -772.467960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.467960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.467960 (E_RNA) where: Base-Base interactions energy: -428.308 where: short stacking energy: -172.698 Base-Backbone interact. energy: -0.295 local terms energy: -199.865146 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -44.772 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: 433 Temperature: 1.350000 Total energy: -762.359760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.359760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.359760 (E_RNA) where: Base-Base interactions energy: -425.306 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.603 local terms energy: -192.450752 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -37.239 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: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1072.750171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.750171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.550171 (E_RNA) where: Base-Base interactions energy: -652.234 where: short stacking energy: -266.520 Base-Backbone interact. energy: -0.856 local terms energy: -277.459610 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -64.279 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -86.568 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: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1023.106907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.106907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.106907 (E_RNA) where: Base-Base interactions energy: -608.224 where: short stacking energy: -260.883 Base-Backbone interact. energy: -0.645 local terms energy: -270.237506 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -84.196 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: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1049.572317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.572317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.372317 (E_RNA) where: Base-Base interactions energy: -614.520 where: short stacking energy: -242.848 Base-Backbone interact. energy: -0.320 local terms energy: -292.532382 where: bonds (distance) C4'-P energy: -58.508 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -63.257 flat angles P-C4'-P energy: -43.425 tors. eta vs tors. theta energy: -74.225 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: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -981.199499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.199499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.799499 (E_RNA) where: Base-Base interactions energy: -576.544 where: short stacking energy: -238.990 Base-Backbone interact. energy: -0.771 local terms energy: -263.484657 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -63.599 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -70.189 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: 434 Temperature: 1.100000 Total energy: -939.521627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.521627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.521627 (E_RNA) where: Base-Base interactions energy: -548.193 where: short stacking energy: -235.242 Base-Backbone interact. energy: -0.236 local terms energy: -247.092192 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -64.195 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: 434 Temperature: 1.150000 Total energy: -872.047141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.047141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.647141 (E_RNA) where: Base-Base interactions energy: -490.082 where: short stacking energy: -203.091 Base-Backbone interact. energy: -0.773 local terms energy: -240.792144 where: bonds (distance) C4'-P energy: -53.533 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -56.935 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: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -820.327471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.327471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.727471 (E_RNA) where: Base-Base interactions energy: -448.057 where: short stacking energy: -185.988 Base-Backbone interact. energy: -1.153 local terms energy: -232.518161 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -54.282 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: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -811.310336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.310336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.910336 (E_RNA) where: Base-Base interactions energy: -465.413 where: short stacking energy: -182.118 Base-Backbone interact. energy: -0.692 local terms energy: -204.805228 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -37.852 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: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -812.236889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.236889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.636889 (E_RNA) where: Base-Base interactions energy: -444.791 where: short stacking energy: -202.763 Base-Backbone interact. energy: -0.684 local terms energy: -228.162200 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -50.506 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: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -774.672891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.672891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.472891 (E_RNA) where: Base-Base interactions energy: -418.818 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.666 local terms energy: -212.988837 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -48.379 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: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1053.547959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.547959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.547959 (E_RNA) where: Base-Base interactions energy: -624.649 where: short stacking energy: -272.303 Base-Backbone interact. energy: -0.893 local terms energy: -284.006300 where: bonds (distance) C4'-P energy: -58.322 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -83.325 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: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1058.142297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.142297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.942297 (E_RNA) where: Base-Base interactions energy: -633.015 where: short stacking energy: -257.519 Base-Backbone interact. energy: -1.826 local terms energy: -281.102017 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -62.173 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -76.766 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: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -999.444392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.444392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.244392 (E_RNA) where: Base-Base interactions energy: -588.482 where: short stacking energy: -261.092 Base-Backbone interact. energy: 1.404 local terms energy: -270.166433 where: bonds (distance) C4'-P energy: -52.737 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -72.362 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: 435 Temperature: 1.050000 Total energy: -947.696487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.696487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.496487 (E_RNA) where: Base-Base interactions energy: -547.293 where: short stacking energy: -229.453 Base-Backbone interact. energy: -0.913 local terms energy: -257.290576 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -67.962 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: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -965.688024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.688024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.688024 (E_RNA) where: Base-Base interactions energy: -565.536 where: short stacking energy: -222.472 Base-Backbone interact. energy: -0.980 local terms energy: -255.171452 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -60.870 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -53.964 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: 435 Temperature: 1.150000 Total energy: -843.842331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.842331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.842331 (E_RNA) where: Base-Base interactions energy: -477.820 where: short stacking energy: -198.320 Base-Backbone interact. energy: -1.533 local terms energy: -220.490189 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -43.230 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: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -847.885218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.885218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.685218 (E_RNA) where: Base-Base interactions energy: -480.692 where: short stacking energy: -193.958 Base-Backbone interact. energy: -1.093 local terms energy: -223.899673 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -50.474 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: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -880.758993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.758993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.758993 (E_RNA) where: Base-Base interactions energy: -502.037 where: short stacking energy: -211.429 Base-Backbone interact. energy: -0.693 local terms energy: -234.029065 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -58.162 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: 435 Temperature: 1.300000 Total energy: -783.638229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.638229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.638229 (E_RNA) where: Base-Base interactions energy: -449.695 where: short stacking energy: -185.018 Base-Backbone interact. energy: 1.425 local terms energy: -200.368792 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -37.651 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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -810.228058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.228058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.028058 (E_RNA) where: Base-Base interactions energy: -446.037 where: short stacking energy: -179.715 Base-Backbone interact. energy: 2.493 local terms energy: -224.484382 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -53.844 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: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1076.329543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.329543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.329543 (E_RNA) where: Base-Base interactions energy: -643.514 where: short stacking energy: -251.233 Base-Backbone interact. energy: 2.828 local terms energy: -291.643627 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -77.463 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1020.939675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.939675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.539675 (E_RNA) where: Base-Base interactions energy: -609.325 where: short stacking energy: -268.534 Base-Backbone interact. energy: -1.322 local terms energy: -269.892904 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -60.747 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -80.192 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: 436 Temperature: 1.000000 Total energy: -1009.010483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.010483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.610483 (E_RNA) where: Base-Base interactions energy: -584.123 where: short stacking energy: -266.216 Base-Backbone interact. energy: -0.724 local terms energy: -283.763603 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -59.313 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -79.730 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: 436 Temperature: 1.050000 Total energy: -968.527309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.527309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.527309 (E_RNA) where: Base-Base interactions energy: -573.934 where: short stacking energy: -233.845 Base-Backbone interact. energy: -0.885 local terms energy: -249.708382 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -70.630 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: 436 Temperature: 1.100000 Total energy: -949.356970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.356970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.556970 (E_RNA) where: Base-Base interactions energy: -553.194 where: short stacking energy: -217.163 Base-Backbone interact. energy: -0.726 local terms energy: -258.636851 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -61.986 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -58.478 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: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -869.729809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.729809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.729809 (E_RNA) where: Base-Base interactions energy: -486.927 where: short stacking energy: -217.019 Base-Backbone interact. energy: -1.387 local terms energy: -237.415698 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -55.173 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: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -848.610134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.610134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.610134 (E_RNA) where: Base-Base interactions energy: -469.517 where: short stacking energy: -195.111 Base-Backbone interact. energy: -0.610 local terms energy: -234.482893 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -55.483 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: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -825.140501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.140501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.940501 (E_RNA) where: Base-Base interactions energy: -441.779 where: short stacking energy: -185.550 Base-Backbone interact. energy: 0.256 local terms energy: -241.417952 where: bonds (distance) C4'-P energy: -50.718 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -53.389 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: 436 Temperature: 1.300000 Total energy: -762.145226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.145226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.945226 (E_RNA) where: Base-Base interactions energy: -423.067 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.492 local terms energy: -196.386457 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -55.096 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -37.236 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: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -760.902651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.902651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.702651 (E_RNA) where: Base-Base interactions energy: -418.627 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.323 local terms energy: -199.753446 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -32.463 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: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1065.346861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.346861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.346861 (E_RNA) where: Base-Base interactions energy: -635.156 where: short stacking energy: -251.007 Base-Backbone interact. energy: -1.346 local terms energy: -284.844407 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -65.417 flat angles P-C4'-P energy: -43.223 tors. eta vs tors. theta energy: -71.240 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: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1004.480877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.480877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.480877 (E_RNA) where: Base-Base interactions energy: -581.748 where: short stacking energy: -247.575 Base-Backbone interact. energy: -0.677 local terms energy: -278.056307 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -59.320 flat angles C4'-P-C4' energy: -61.738 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -71.720 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: 437 Temperature: 1.000000 Total energy: -1019.020973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.020973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.220973 (E_RNA) where: Base-Base interactions energy: -588.737 where: short stacking energy: -266.632 Base-Backbone interact. energy: -0.743 local terms energy: -292.741836 where: bonds (distance) C4'-P energy: -59.482 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -61.754 flat angles P-C4'-P energy: -44.458 tors. eta vs tors. theta energy: -72.548 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: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -955.261417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.261417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.261417 (E_RNA) where: Base-Base interactions energy: -568.999 where: short stacking energy: -245.520 Base-Backbone interact. energy: -1.772 local terms energy: -240.490985 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -58.378 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: 437 Temperature: 1.100000 Total energy: -954.787990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.787990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.587990 (E_RNA) where: Base-Base interactions energy: -570.277 where: short stacking energy: -226.764 Base-Backbone interact. energy: -1.087 local terms energy: -241.224123 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -64.900 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: 437 Temperature: 1.150000 Total energy: -846.712795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.712795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.512795 (E_RNA) where: Base-Base interactions energy: -480.785 where: short stacking energy: -203.448 Base-Backbone interact. energy: -1.094 local terms energy: -222.633103 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -53.953 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: 437 Temperature: 1.200000 Total energy: -852.940815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.940815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.140815 (E_RNA) where: Base-Base interactions energy: -489.297 where: short stacking energy: -202.247 Base-Backbone interact. energy: 0.538 local terms energy: -227.381671 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -63.200 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: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -817.113869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.113869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.913869 (E_RNA) where: Base-Base interactions energy: -471.195 where: short stacking energy: -191.753 Base-Backbone interact. energy: -0.435 local terms energy: -203.284332 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -40.913 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: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -787.755926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.755926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.155926 (E_RNA) where: Base-Base interactions energy: -442.899 where: short stacking energy: -189.763 Base-Backbone interact. energy: -0.732 local terms energy: -205.525608 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -42.577 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: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -787.185303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.185303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.185303 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -202.605 Base-Backbone interact. energy: 0.867 local terms energy: -200.384958 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -51.405 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: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1073.212355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.212355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.612355 (E_RNA) where: Base-Base interactions energy: -641.638 where: short stacking energy: -264.544 Base-Backbone interact. energy: 0.027 local terms energy: -293.001070 where: bonds (distance) C4'-P energy: -61.533 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -67.235 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -75.906 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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1013.073996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.073996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.873996 (E_RNA) where: Base-Base interactions energy: -590.498 where: short stacking energy: -266.334 Base-Backbone interact. energy: -2.049 local terms energy: -278.327579 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -60.072 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -71.068 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: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1002.730468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.730468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.130468 (E_RNA) where: Base-Base interactions energy: -591.505 where: short stacking energy: -255.895 Base-Backbone interact. energy: 1.887 local terms energy: -274.513105 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -56.257 flat angles P-C4'-P energy: -45.715 tors. eta vs tors. theta energy: -74.959 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: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -965.634567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.634567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.634567 (E_RNA) where: Base-Base interactions energy: -560.556 where: short stacking energy: -216.493 Base-Backbone interact. energy: -0.725 local terms energy: -260.353788 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -59.542 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: 438 Temperature: 1.100000 Total energy: -959.319760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.319760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.919760 (E_RNA) where: Base-Base interactions energy: -558.397 where: short stacking energy: -223.393 Base-Backbone interact. energy: -3.584 local terms energy: -256.939400 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -62.490 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -60.885 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: 438 Temperature: 1.150000 Total energy: -890.231360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.231360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.231360 (E_RNA) where: Base-Base interactions energy: -507.477 where: short stacking energy: -208.104 Base-Backbone interact. energy: -1.295 local terms energy: -237.459827 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -54.818 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: 438 Temperature: 1.200000 Total energy: -850.403853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.403853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.403853 (E_RNA) where: Base-Base interactions energy: -484.318 where: short stacking energy: -182.543 Base-Backbone interact. energy: 0.772 local terms energy: -222.857955 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -54.981 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -49.666 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: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -853.985752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.985752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.585752 (E_RNA) where: Base-Base interactions energy: -489.681 where: short stacking energy: -192.733 Base-Backbone interact. energy: 0.084 local terms energy: -223.989003 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -46.483 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: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -820.200844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.200844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.400844 (E_RNA) where: Base-Base interactions energy: -465.662 where: short stacking energy: -180.559 Base-Backbone interact. energy: -1.513 local terms energy: -216.225862 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -43.377 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: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -766.664667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.664667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.264667 (E_RNA) where: Base-Base interactions energy: -428.250 where: short stacking energy: -154.594 Base-Backbone interact. energy: 0.402 local terms energy: -198.416306 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -38.567 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: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1055.373179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.373179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.173179 (E_RNA) where: Base-Base interactions energy: -639.278 where: short stacking energy: -254.454 Base-Backbone interact. energy: -0.610 local terms energy: -273.285669 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -59.559 flat angles C4'-P-C4' energy: -61.426 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -68.099 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: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1038.353723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.353723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.753723 (E_RNA) where: Base-Base interactions energy: -612.421 where: short stacking energy: -266.927 Base-Backbone interact. energy: -0.091 local terms energy: -287.241677 where: bonds (distance) C4'-P energy: -60.934 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -75.829 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: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -978.968411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.968411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.968411 (E_RNA) where: Base-Base interactions energy: -575.726 where: short stacking energy: -237.458 Base-Backbone interact. energy: 0.577 local terms energy: -259.819859 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -67.801 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: 439 Temperature: 1.050000 Total energy: -950.968115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.968115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.968115 (E_RNA) where: Base-Base interactions energy: -563.687 where: short stacking energy: -239.617 Base-Backbone interact. energy: -2.817 local terms energy: -249.464539 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -65.019 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: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -931.575197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.575197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.975197 (E_RNA) where: Base-Base interactions energy: -542.358 where: short stacking energy: -215.155 Base-Backbone interact. energy: -0.764 local terms energy: -249.853171 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -46.769 tors. eta vs tors. theta energy: -55.542 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: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -893.135568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.135568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.935568 (E_RNA) where: Base-Base interactions energy: -507.883 where: short stacking energy: -216.129 Base-Backbone interact. energy: 2.128 local terms energy: -245.180745 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -46.518 tors. eta vs tors. theta energy: -56.484 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: 439 Temperature: 1.200000 Total energy: -843.038041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.038041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.038041 (E_RNA) where: Base-Base interactions energy: -476.897 where: short stacking energy: -205.340 Base-Backbone interact. energy: -1.083 local terms energy: -221.057855 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -49.628 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: 439 Temperature: 1.250000 Total energy: -853.770886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.770886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.570886 (E_RNA) where: Base-Base interactions energy: -481.596 where: short stacking energy: -187.055 Base-Backbone interact. energy: 4.837 local terms energy: -234.811985 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -56.458 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: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -778.526430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.526430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.126430 (E_RNA) where: Base-Base interactions energy: -426.428 where: short stacking energy: -173.785 Base-Backbone interact. energy: -1.610 local terms energy: -210.088258 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -43.102 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: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -710.820832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.820832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.820832 (E_RNA) where: Base-Base interactions energy: -388.819 where: short stacking energy: -154.196 Base-Backbone interact. energy: 1.704 local terms energy: -188.705597 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -33.739 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: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1079.443408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.443408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.043408 (E_RNA) where: Base-Base interactions energy: -647.147 where: short stacking energy: -272.307 Base-Backbone interact. energy: -3.194 local terms energy: -288.702455 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -45.718 tors. eta vs tors. theta energy: -82.470 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: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1019.012738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.012738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.012738 (E_RNA) where: Base-Base interactions energy: -592.612 where: short stacking energy: -266.478 Base-Backbone interact. energy: -2.372 local terms energy: -280.028889 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -59.033 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -74.651 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: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1000.116556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.116556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.916556 (E_RNA) where: Base-Base interactions energy: -583.086 where: short stacking energy: -255.004 Base-Backbone interact. energy: 1.877 local terms energy: -276.708125 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -79.836 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: 440 Temperature: 1.050000 Total energy: -960.391265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.391265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.391265 (E_RNA) where: Base-Base interactions energy: -568.204 where: short stacking energy: -226.199 Base-Backbone interact. energy: 0.365 local terms energy: -248.552169 where: bonds (distance) C4'-P energy: -54.947 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -60.167 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: 440 Temperature: 1.100000 Total energy: -924.839588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.839588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.839588 (E_RNA) where: Base-Base interactions energy: -539.505 where: short stacking energy: -228.000 Base-Backbone interact. energy: -0.485 local terms energy: -249.848745 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -59.837 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -64.002 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: 440 Temperature: 1.150000 Total energy: -879.439388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.439388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.639388 (E_RNA) where: Base-Base interactions energy: -490.717 where: short stacking energy: -204.784 Base-Backbone interact. energy: -0.073 local terms energy: -251.849314 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -60.579 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -64.681 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: 440 Temperature: 1.200000 Total energy: -868.583048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.583048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.983048 (E_RNA) where: Base-Base interactions energy: -490.855 where: short stacking energy: -206.751 Base-Backbone interact. energy: -0.206 local terms energy: -238.922503 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -56.881 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: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -822.853477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.853477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.253477 (E_RNA) where: Base-Base interactions energy: -462.246 where: short stacking energy: -176.628 Base-Backbone interact. energy: -0.248 local terms energy: -221.759128 where: bonds (distance) C4'-P energy: -53.832 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -39.197 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: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -811.643645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.643645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.443645 (E_RNA) where: Base-Base interactions energy: -467.756 where: short stacking energy: -180.406 Base-Backbone interact. energy: -0.522 local terms energy: -201.166564 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -41.613 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: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -718.042823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.042823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.042823 (E_RNA) where: Base-Base interactions energy: -403.049 where: short stacking energy: -153.791 Base-Backbone interact. energy: 4.414 local terms energy: -184.407786 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -30.296 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: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1081.179105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.179105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.179105 (E_RNA) where: Base-Base interactions energy: -644.871 where: short stacking energy: -270.282 Base-Backbone interact. energy: -0.404 local terms energy: -291.904889 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -65.033 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -78.869 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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1031.932345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.932345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.732345 (E_RNA) where: Base-Base interactions energy: -617.723 where: short stacking energy: -264.465 Base-Backbone interact. energy: 0.620 local terms energy: -272.629281 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -76.292 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: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -989.464869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.464869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.464869 (E_RNA) where: Base-Base interactions energy: -576.139 where: short stacking energy: -235.911 Base-Backbone interact. energy: -2.738 local terms energy: -266.588058 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -58.299 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -65.175 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: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -949.063136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.063136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.663136 (E_RNA) where: Base-Base interactions energy: -561.262 where: short stacking energy: -223.061 Base-Backbone interact. energy: -0.478 local terms energy: -246.923124 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -54.874 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: 441 Temperature: 1.100000 Total energy: -939.781550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.781550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.581550 (E_RNA) where: Base-Base interactions energy: -548.695 where: short stacking energy: -239.927 Base-Backbone interact. energy: -2.324 local terms energy: -255.562536 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -62.813 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: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -927.079021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.079021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.479021 (E_RNA) where: Base-Base interactions energy: -536.987 where: short stacking energy: -219.441 Base-Backbone interact. energy: -1.412 local terms energy: -250.079725 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -67.473 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: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -910.782163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.782163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.382163 (E_RNA) where: Base-Base interactions energy: -518.532 where: short stacking energy: -238.804 Base-Backbone interact. energy: 1.461 local terms energy: -253.310652 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -67.999 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: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -805.197188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.197188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.997188 (E_RNA) where: Base-Base interactions energy: -455.019 where: short stacking energy: -176.135 Base-Backbone interact. energy: -0.974 local terms energy: -216.004038 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -45.455 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: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -799.661539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.661539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.461539 (E_RNA) where: Base-Base interactions energy: -440.551 where: short stacking energy: -177.989 Base-Backbone interact. energy: -0.622 local terms energy: -225.288624 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -49.628 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: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -726.934720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.934720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.334720 (E_RNA) where: Base-Base interactions energy: -414.040 where: short stacking energy: -164.448 Base-Backbone interact. energy: 1.789 local terms energy: -185.083896 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -35.508 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: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1067.801920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.801920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.801920 (E_RNA) where: Base-Base interactions energy: -633.647 where: short stacking energy: -258.553 Base-Backbone interact. energy: -1.637 local terms energy: -288.518161 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -62.191 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -73.269 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: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1014.234028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.234028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.834028 (E_RNA) where: Base-Base interactions energy: -603.676 where: short stacking energy: -257.797 Base-Backbone interact. energy: -0.777 local terms energy: -269.380856 where: bonds (distance) C4'-P energy: -54.233 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -43.321 tors. eta vs tors. theta energy: -72.980 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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -990.295934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.295934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.895934 (E_RNA) where: Base-Base interactions energy: -581.417 where: short stacking energy: -255.322 Base-Backbone interact. energy: -0.902 local terms energy: -267.576376 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -72.134 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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -954.550926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.550926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.350926 (E_RNA) where: Base-Base interactions energy: -563.036 where: short stacking energy: -223.808 Base-Backbone interact. energy: 1.529 local terms energy: -250.843066 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -57.365 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: 442 Temperature: 1.100000 Total energy: -969.473078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.473078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.673078 (E_RNA) where: Base-Base interactions energy: -573.996 where: short stacking energy: -240.855 Base-Backbone interact. energy: -0.617 local terms energy: -258.060072 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -79.410 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: 442 Temperature: 1.150000 Total energy: -906.086677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.086677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.286677 (E_RNA) where: Base-Base interactions energy: -532.636 where: short stacking energy: -217.434 Base-Backbone interact. energy: -1.081 local terms energy: -235.569839 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -57.633 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: 442 Temperature: 1.200000 Total energy: -879.125661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.125661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.925661 (E_RNA) where: Base-Base interactions energy: -510.610 where: short stacking energy: -202.694 Base-Backbone interact. energy: -1.329 local terms energy: -224.986520 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -52.775 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: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -792.531665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.531665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.931665 (E_RNA) where: Base-Base interactions energy: -444.565 where: short stacking energy: -175.501 Base-Backbone interact. energy: 0.523 local terms energy: -209.890099 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -34.618 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: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -834.136875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.136875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.536875 (E_RNA) where: Base-Base interactions energy: -466.875 where: short stacking energy: -182.489 Base-Backbone interact. energy: -0.489 local terms energy: -228.172458 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -55.812 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -767.735193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.735193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.735193 (E_RNA) where: Base-Base interactions energy: -427.452 where: short stacking energy: -180.615 Base-Backbone interact. energy: -1.987 local terms energy: -203.296319 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -38.670 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: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1075.548622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.548622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.348622 (E_RNA) where: Base-Base interactions energy: -650.427 where: short stacking energy: -262.915 Base-Backbone interact. energy: -0.096 local terms energy: -282.825194 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -57.169 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -73.563 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: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1033.508028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.508028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.508028 (E_RNA) where: Base-Base interactions energy: -604.832 where: short stacking energy: -270.763 Base-Backbone interact. energy: -0.459 local terms energy: -284.217058 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -80.415 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: 443 Temperature: 1.000000 Total energy: -988.042020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.042020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.642020 (E_RNA) where: Base-Base interactions energy: -567.898 where: short stacking energy: -241.951 Base-Backbone interact. energy: -1.255 local terms energy: -278.489485 where: bonds (distance) C4'-P energy: -61.294 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -72.701 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: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -958.890936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.890936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.490936 (E_RNA) where: Base-Base interactions energy: -552.413 where: short stacking energy: -233.126 Base-Backbone interact. energy: 0.631 local terms energy: -266.709386 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -59.780 flat angles C4'-P-C4' energy: -56.783 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -68.341 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: 443 Temperature: 1.100000 Total energy: -926.434805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.434805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.834805 (E_RNA) where: Base-Base interactions energy: -547.731 where: short stacking energy: -225.310 Base-Backbone interact. energy: 0.213 local terms energy: -240.316452 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -63.952 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: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -918.872416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.872416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.872416 (E_RNA) where: Base-Base interactions energy: -538.080 where: short stacking energy: -216.102 Base-Backbone interact. energy: 0.672 local terms energy: -246.465254 where: bonds (distance) C4'-P energy: -56.478 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -55.028 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: 443 Temperature: 1.200000 Total energy: -908.524276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.524276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.324276 (E_RNA) where: Base-Base interactions energy: -518.626 where: short stacking energy: -229.554 Base-Backbone interact. energy: -1.034 local terms energy: -246.664021 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -71.993 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: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -834.953654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.953654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.353654 (E_RNA) where: Base-Base interactions energy: -471.527 where: short stacking energy: -195.898 Base-Backbone interact. energy: -0.090 local terms energy: -224.736991 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -53.924 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: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -798.541578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.541578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.341578 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -179.502 Base-Backbone interact. energy: -1.299 local terms energy: -217.554481 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -51.964 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: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -749.999816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.999816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.199816 (E_RNA) where: Base-Base interactions energy: -420.450 where: short stacking energy: -164.783 Base-Backbone interact. energy: -1.558 local terms energy: -191.191832 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -26.163 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: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1051.818331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.818331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.618331 (E_RNA) where: Base-Base interactions energy: -630.868 where: short stacking energy: -254.877 Base-Backbone interact. energy: -0.561 local terms energy: -278.189512 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -72.820 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: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1024.357926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.357926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.357926 (E_RNA) where: Base-Base interactions energy: -611.735 where: short stacking energy: -261.797 Base-Backbone interact. energy: 1.033 local terms energy: -269.655972 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -61.706 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -76.962 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: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -994.705201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.705201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.505201 (E_RNA) where: Base-Base interactions energy: -604.608 where: short stacking energy: -246.971 Base-Backbone interact. energy: -1.067 local terms energy: -246.829712 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -67.992 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: 444 Temperature: 1.050000 Total energy: -968.597840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.597840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.597840 (E_RNA) where: Base-Base interactions energy: -561.321 where: short stacking energy: -243.839 Base-Backbone interact. energy: -0.343 local terms energy: -262.933553 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -74.244 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: 444 Temperature: 1.100000 Total energy: -940.428870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.428870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.828870 (E_RNA) where: Base-Base interactions energy: -542.687 where: short stacking energy: -233.516 Base-Backbone interact. energy: -0.038 local terms energy: -259.104053 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -64.979 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: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -899.301074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.301074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.101074 (E_RNA) where: Base-Base interactions energy: -508.381 where: short stacking energy: -227.621 Base-Backbone interact. energy: -0.988 local terms energy: -247.732071 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -61.708 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -65.465 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: 444 Temperature: 1.200000 Total energy: -922.556996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.556996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.156996 (E_RNA) where: Base-Base interactions energy: -520.756 where: short stacking energy: -226.763 Base-Backbone interact. energy: -1.387 local terms energy: -260.014073 where: bonds (distance) C4'-P energy: -53.498 bonds (distance) P-C4' energy: -55.067 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -59.976 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: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -802.941889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.941889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.741889 (E_RNA) where: Base-Base interactions energy: -483.450 where: short stacking energy: -190.593 Base-Backbone interact. energy: 0.439 local terms energy: -177.730777 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -43.039 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: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -813.220805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.220805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.820805 (E_RNA) where: Base-Base interactions energy: -453.085 where: short stacking energy: -188.018 Base-Backbone interact. energy: 4.131 local terms energy: -223.866625 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -50.734 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: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -776.761915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.761915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.761915 (E_RNA) where: Base-Base interactions energy: -423.339 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.788 local terms energy: -208.634479 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -47.258 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: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1049.582691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.582691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.382691 (E_RNA) where: Base-Base interactions energy: -623.732 where: short stacking energy: -252.973 Base-Backbone interact. energy: -0.348 local terms energy: -283.302410 where: bonds (distance) C4'-P energy: -58.106 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -71.652 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: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1042.134377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.134377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.934377 (E_RNA) where: Base-Base interactions energy: -600.020 where: short stacking energy: -267.137 Base-Backbone interact. energy: 0.689 local terms energy: -300.604052 where: bonds (distance) C4'-P energy: -58.631 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -80.383 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: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -984.588759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.588759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.988759 (E_RNA) where: Base-Base interactions energy: -576.407 where: short stacking energy: -240.131 Base-Backbone interact. energy: -3.751 local terms energy: -265.831171 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -42.000 tors. eta vs tors. theta energy: -67.985 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: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -968.275329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.275329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.675329 (E_RNA) where: Base-Base interactions energy: -562.703 where: short stacking energy: -253.855 Base-Backbone interact. energy: -0.669 local terms energy: -266.303107 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -75.838 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: 445 Temperature: 1.100000 Total energy: -944.621640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.621640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.021640 (E_RNA) where: Base-Base interactions energy: -546.609 where: short stacking energy: -216.462 Base-Backbone interact. energy: -1.064 local terms energy: -258.347870 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -59.011 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -65.105 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: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -910.277343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.277343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.277343 (E_RNA) where: Base-Base interactions energy: -506.293 where: short stacking energy: -210.406 Base-Backbone interact. energy: -1.198 local terms energy: -258.785946 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -63.826 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -60.914 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: 445 Temperature: 1.200000 Total energy: -880.970211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.970211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.970211 (E_RNA) where: Base-Base interactions energy: -515.327 where: short stacking energy: -203.844 Base-Backbone interact. energy: 0.477 local terms energy: -222.120283 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -58.088 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: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -839.609469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.609469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.609469 (E_RNA) where: Base-Base interactions energy: -479.663 where: short stacking energy: -188.876 Base-Backbone interact. energy: -1.095 local terms energy: -223.851606 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -50.526 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: 445 Temperature: 1.300000 Total energy: -777.218149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.218149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.218149 (E_RNA) where: Base-Base interactions energy: -429.873 where: short stacking energy: -166.256 Base-Backbone interact. energy: 0.240 local terms energy: -203.585123 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -30.531 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: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -755.581287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.581287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.981287 (E_RNA) where: Base-Base interactions energy: -404.453 where: short stacking energy: -159.709 Base-Backbone interact. energy: 0.022 local terms energy: -212.550511 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -39.430 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: 446 Temperature: 0.900000 Total energy: -1054.001265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.001265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.801265 (E_RNA) where: Base-Base interactions energy: -626.558 where: short stacking energy: -277.448 Base-Backbone interact. energy: -0.379 local terms energy: -284.864144 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -82.683 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: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1039.985442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.985442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.985442 (E_RNA) where: Base-Base interactions energy: -623.046 where: short stacking energy: -250.496 Base-Backbone interact. energy: -0.828 local terms energy: -272.112092 where: bonds (distance) C4'-P energy: -57.215 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -72.996 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: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -984.102390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.102390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.102390 (E_RNA) where: Base-Base interactions energy: -562.551 where: short stacking energy: -259.814 Base-Backbone interact. energy: -0.923 local terms energy: -276.628841 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -76.851 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: 446 Temperature: 1.050000 Total energy: -971.250830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.250830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.250830 (E_RNA) where: Base-Base interactions energy: -578.618 where: short stacking energy: -239.134 Base-Backbone interact. energy: -1.070 local terms energy: -247.563357 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -70.336 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: 446 Temperature: 1.100000 Total energy: -925.845828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.845828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.645828 (E_RNA) where: Base-Base interactions energy: -536.284 where: short stacking energy: -207.555 Base-Backbone interact. energy: 1.000 local terms energy: -248.362519 where: bonds (distance) C4'-P energy: -49.963 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -56.202 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: 446 Temperature: 1.150000 Total energy: -929.943410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.943410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.543410 (E_RNA) where: Base-Base interactions energy: -536.097 where: short stacking energy: -222.344 Base-Backbone interact. energy: -0.475 local terms energy: -252.971854 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -64.882 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: 446 Temperature: 1.200000 Total energy: -864.219293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.219293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.019293 (E_RNA) where: Base-Base interactions energy: -490.334 where: short stacking energy: -199.129 Base-Backbone interact. energy: -1.997 local terms energy: -229.688709 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -54.727 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: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -829.231007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.231007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.031007 (E_RNA) where: Base-Base interactions energy: -473.449 where: short stacking energy: -191.995 Base-Backbone interact. energy: 0.275 local terms energy: -213.856638 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -57.175 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: 446 Temperature: 1.300000 Total energy: -768.127171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.127171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.727171 (E_RNA) where: Base-Base interactions energy: -428.635 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.807 local terms energy: -198.285247 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -41.003 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: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -750.500328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.500328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.500328 (E_RNA) where: Base-Base interactions energy: -421.553 where: short stacking energy: -170.344 Base-Backbone interact. energy: 3.106 local terms energy: -188.054110 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -42.780 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: 447 Temperature: 0.900000 Total energy: -1047.831392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.831392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.831392 (E_RNA) where: Base-Base interactions energy: -608.822 where: short stacking energy: -279.039 Base-Backbone interact. energy: -1.599 local terms energy: -293.410572 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -57.864 flat angles C4'-P-C4' energy: -65.442 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -82.339 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: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1034.856422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.856422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.656422 (E_RNA) where: Base-Base interactions energy: -609.473 where: short stacking energy: -261.165 Base-Backbone interact. energy: 1.061 local terms energy: -284.244504 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -64.136 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -75.003 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: 447 Temperature: 1.000000 Total energy: -1016.299114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.299114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.299114 (E_RNA) where: Base-Base interactions energy: -589.591 where: short stacking energy: -241.912 Base-Backbone interact. energy: -0.968 local terms energy: -281.739554 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -63.586 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -71.600 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: 447 Temperature: 1.050000 Total energy: -969.698347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.698347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.098347 (E_RNA) where: Base-Base interactions energy: -553.213 where: short stacking energy: -231.166 Base-Backbone interact. energy: -3.468 local terms energy: -274.417480 where: bonds (distance) C4'-P energy: -58.190 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -68.043 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: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -946.917743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.917743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.717743 (E_RNA) where: Base-Base interactions energy: -543.123 where: short stacking energy: -235.415 Base-Backbone interact. energy: -0.965 local terms energy: -260.630409 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -65.482 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: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -915.803716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.803716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.003716 (E_RNA) where: Base-Base interactions energy: -522.122 where: short stacking energy: -206.242 Base-Backbone interact. energy: -1.227 local terms energy: -255.654836 where: bonds (distance) C4'-P energy: -57.421 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -58.081 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: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -830.062793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.062793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.662793 (E_RNA) where: Base-Base interactions energy: -471.711 where: short stacking energy: -187.840 Base-Backbone interact. energy: 1.187 local terms energy: -219.138461 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -47.970 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: 447 Temperature: 1.250000 Total energy: -810.712630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.712630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.712630 (E_RNA) where: Base-Base interactions energy: -447.168 where: short stacking energy: -198.384 Base-Backbone interact. energy: -0.535 local terms energy: -228.009309 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -54.191 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: 447 Temperature: 1.300000 Total energy: -803.192226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.192226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.792226 (E_RNA) where: Base-Base interactions energy: -493.310 where: short stacking energy: -188.116 Base-Backbone interact. energy: 2.152 local terms energy: -171.633887 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -29.118 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: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -731.478850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.478850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.278850 (E_RNA) where: Base-Base interactions energy: -396.243 where: short stacking energy: -147.155 Base-Backbone interact. energy: 4.823 local terms energy: -197.858290 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -33.000 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: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1026.846635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.846635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.446635 (E_RNA) where: Base-Base interactions energy: -609.185 where: short stacking energy: -269.639 Base-Backbone interact. energy: -0.750 local terms energy: -276.512350 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -61.685 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -78.011 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: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1017.584325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.584325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.584325 (E_RNA) where: Base-Base interactions energy: -587.580 where: short stacking energy: -256.785 Base-Backbone interact. energy: -0.771 local terms energy: -285.234089 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -58.368 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -45.397 tors. eta vs tors. theta energy: -76.754 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: 448 Temperature: 1.000000 Total energy: -1003.702120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.702120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.302120 (E_RNA) where: Base-Base interactions energy: -594.431 where: short stacking energy: -249.812 Base-Backbone interact. energy: -0.189 local terms energy: -268.682120 where: bonds (distance) C4'-P energy: -55.469 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -71.400 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: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -980.879388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.879388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.879388 (E_RNA) where: Base-Base interactions energy: -563.095 where: short stacking energy: -245.232 Base-Backbone interact. energy: -1.193 local terms energy: -272.590873 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -66.628 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: 448 Temperature: 1.100000 Total energy: -941.374426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.374426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.174426 (E_RNA) where: Base-Base interactions energy: -552.601 where: short stacking energy: -242.244 Base-Backbone interact. energy: -1.175 local terms energy: -245.398770 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -70.310 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: 448 Temperature: 1.150000 Total energy: -909.867063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.867063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.667063 (E_RNA) where: Base-Base interactions energy: -516.574 where: short stacking energy: -210.849 Base-Backbone interact. energy: -0.678 local terms energy: -250.415520 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -65.569 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: 448 Temperature: 1.200000 Total energy: -887.062560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.062560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.862560 (E_RNA) where: Base-Base interactions energy: -517.789 where: short stacking energy: -213.880 Base-Backbone interact. energy: 1.025 local terms energy: -228.098036 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -56.899 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: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -817.980326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.980326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.980326 (E_RNA) where: Base-Base interactions energy: -465.071 where: short stacking energy: -193.427 Base-Backbone interact. energy: -1.281 local terms energy: -207.628198 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -50.749 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: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -757.466268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.466268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.066268 (E_RNA) where: Base-Base interactions energy: -415.345 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.507 local terms energy: -201.214264 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -33.469 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: 448 Temperature: 1.350000 Total energy: -781.560494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.560494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.960494 (E_RNA) where: Base-Base interactions energy: -444.630 where: short stacking energy: -170.211 Base-Backbone interact. energy: 1.169 local terms energy: -199.498799 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -55.100 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -37.295 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: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1034.094359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.094359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.894359 (E_RNA) where: Base-Base interactions energy: -607.112 where: short stacking energy: -262.971 Base-Backbone interact. energy: -0.846 local terms energy: -283.936091 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -59.582 flat angles C4'-P-C4' energy: -60.625 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -70.815 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: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1029.887578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.887578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.887578 (E_RNA) where: Base-Base interactions energy: -596.477 where: short stacking energy: -252.938 Base-Backbone interact. energy: -1.137 local terms energy: -288.273979 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -75.894 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: 449 Temperature: 1.000000 Total energy: -985.292074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.292074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.092074 (E_RNA) where: Base-Base interactions energy: -566.413 where: short stacking energy: -250.954 Base-Backbone interact. energy: -0.411 local terms energy: -276.267344 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -61.105 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -77.383 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: 449 Temperature: 1.050000 Total energy: -963.038626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.038626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.638626 (E_RNA) where: Base-Base interactions energy: -569.411 where: short stacking energy: -223.814 Base-Backbone interact. energy: -1.196 local terms energy: -252.031605 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -53.692 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -59.009 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: 449 Temperature: 1.100000 Total energy: -945.656624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.656624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.456624 (E_RNA) where: Base-Base interactions energy: -556.061 where: short stacking energy: -237.200 Base-Backbone interact. energy: -0.338 local terms energy: -247.057839 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -57.554 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -61.478 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: 449 Temperature: 1.150000 Total energy: -902.927775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.927775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.727775 (E_RNA) where: Base-Base interactions energy: -504.098 where: short stacking energy: -208.800 Base-Backbone interact. energy: -0.153 local terms energy: -256.476277 where: bonds (distance) C4'-P energy: -60.792 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -61.718 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: 449 Temperature: 1.200000 Total energy: -873.756944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.756944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.556944 (E_RNA) where: Base-Base interactions energy: -498.153 where: short stacking energy: -214.780 Base-Backbone interact. energy: -0.049 local terms energy: -242.354665 where: bonds (distance) C4'-P energy: -56.822 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -57.763 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: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -824.631377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.631377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.631377 (E_RNA) where: Base-Base interactions energy: -449.574 where: short stacking energy: -187.381 Base-Backbone interact. energy: 0.134 local terms energy: -231.191471 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -44.849 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: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -768.383584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.383584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.183584 (E_RNA) where: Base-Base interactions energy: -440.961 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.082 local terms energy: -185.140523 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -34.287 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: 449 Temperature: 1.350000 Total energy: -751.843381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.843381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.443381 (E_RNA) where: Base-Base interactions energy: -411.833 where: short stacking energy: -152.621 Base-Backbone interact. energy: 4.722 local terms energy: -204.332178 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -35.034 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: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1055.026933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.026933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.826933 (E_RNA) where: Base-Base interactions energy: -622.110 where: short stacking energy: -256.470 Base-Backbone interact. energy: -0.061 local terms energy: -290.656017 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -62.262 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -77.481 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: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1055.490815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.490815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.490815 (E_RNA) where: Base-Base interactions energy: -617.273 where: short stacking energy: -288.010 Base-Backbone interact. energy: -0.562 local terms energy: -293.656621 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -60.594 flat angles C4'-P-C4' energy: -66.215 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -81.636 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: 450 Temperature: 1.000000 Total energy: -1016.258066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.258066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.058066 (E_RNA) where: Base-Base interactions energy: -577.836 where: short stacking energy: -258.993 Base-Backbone interact. energy: -0.388 local terms energy: -295.834402 where: bonds (distance) C4'-P energy: -57.304 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -43.876 tors. eta vs tors. theta energy: -79.972 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: 450 Temperature: 1.050000 Total energy: -969.462898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.462898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.062898 (E_RNA) where: Base-Base interactions energy: -561.742 where: short stacking energy: -227.815 Base-Backbone interact. energy: -0.971 local terms energy: -266.350140 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -54.925 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -62.473 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: 450 Temperature: 1.100000 Total energy: -946.396756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.396756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.396756 (E_RNA) where: Base-Base interactions energy: -557.761 where: short stacking energy: -221.770 Base-Backbone interact. energy: -0.173 local terms energy: -244.463410 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -58.232 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -59.011 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: 450 Temperature: 1.150000 Total energy: -906.408686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.408686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.808686 (E_RNA) where: Base-Base interactions energy: -518.763 where: short stacking energy: -218.913 Base-Backbone interact. energy: -1.101 local terms energy: -247.945532 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -59.541 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: 450 Temperature: 1.200000 Total energy: -837.497053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.497053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.497053 (E_RNA) where: Base-Base interactions energy: -463.364 where: short stacking energy: -193.501 Base-Backbone interact. energy: -1.391 local terms energy: -228.742483 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -45.139 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: 450 Temperature: 1.250000 Total energy: -878.810002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.810002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.410002 (E_RNA) where: Base-Base interactions energy: -496.123 where: short stacking energy: -202.389 Base-Backbone interact. energy: -1.267 local terms energy: -241.020717 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -61.902 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: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -787.740863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.740863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.140863 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -176.915 Base-Backbone interact. energy: -1.818 local terms energy: -212.039380 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -44.965 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: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -768.084917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.084917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.484917 (E_RNA) where: Base-Base interactions energy: -403.630 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.985 local terms energy: -224.869559 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -43.050 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: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1058.750112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.750112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.750112 (E_RNA) where: Base-Base interactions energy: -635.692 where: short stacking energy: -253.911 Base-Backbone interact. energy: 0.738 local terms energy: -279.795528 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -74.128 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: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1043.252176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.252176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.052176 (E_RNA) where: Base-Base interactions energy: -618.340 where: short stacking energy: -283.840 Base-Backbone interact. energy: 1.331 local terms energy: -284.042985 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -84.312 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: 451 Temperature: 1.000000 Total energy: -1016.480760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.480760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.480760 (E_RNA) where: Base-Base interactions energy: -588.451 where: short stacking energy: -263.361 Base-Backbone interact. energy: -0.092 local terms energy: -283.938489 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -59.907 flat angles C4'-P-C4' energy: -63.200 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -77.013 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: 451 Temperature: 1.050000 Total energy: -967.649918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.649918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.649918 (E_RNA) where: Base-Base interactions energy: -556.031 where: short stacking energy: -235.476 Base-Backbone interact. energy: 1.530 local terms energy: -269.148783 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -63.352 flat angles C4'-P-C4' energy: -62.592 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -68.080 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: 451 Temperature: 1.100000 Total energy: -962.044678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.044678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.044678 (E_RNA) where: Base-Base interactions energy: -555.225 where: short stacking energy: -228.772 Base-Backbone interact. energy: 0.413 local terms energy: -263.232971 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -59.984 flat angles P-C4'-P energy: -42.908 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: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -875.326571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.326571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.326571 (E_RNA) where: Base-Base interactions energy: -500.683 where: short stacking energy: -211.957 Base-Backbone interact. energy: 4.724 local terms energy: -235.367025 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -59.402 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: 451 Temperature: 1.200000 Total energy: -831.573938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.573938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.173938 (E_RNA) where: Base-Base interactions energy: -468.665 where: short stacking energy: -196.227 Base-Backbone interact. energy: -1.224 local terms energy: -221.285095 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -46.345 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: 451 Temperature: 1.250000 Total energy: -844.885800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.885800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.485800 (E_RNA) where: Base-Base interactions energy: -484.065 where: short stacking energy: -182.357 Base-Backbone interact. energy: -0.990 local terms energy: -219.430868 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -48.517 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: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -802.720826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.720826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.320826 (E_RNA) where: Base-Base interactions energy: -448.113 where: short stacking energy: -173.597 Base-Backbone interact. energy: -0.126 local terms energy: -214.081870 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -45.827 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: 451 Temperature: 1.350000 Total energy: -772.172499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.172499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.772499 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -156.370 Base-Backbone interact. energy: 1.034 local terms energy: -205.961145 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -38.178 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: 452 Temperature: 0.900000 Total energy: -1073.038176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.038176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.038176 (E_RNA) where: Base-Base interactions energy: -641.455 where: short stacking energy: -276.273 Base-Backbone interact. energy: 0.310 local terms energy: -287.892996 where: bonds (distance) C4'-P energy: -54.620 bonds (distance) P-C4' energy: -59.441 flat angles C4'-P-C4' energy: -60.794 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -84.176 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: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1043.491441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.491441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.291441 (E_RNA) where: Base-Base interactions energy: -620.549 where: short stacking energy: -267.394 Base-Backbone interact. energy: 0.196 local terms energy: -280.938607 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -60.653 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -72.502 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: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -996.895848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.895848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.495848 (E_RNA) where: Base-Base interactions energy: -593.055 where: short stacking energy: -249.842 Base-Backbone interact. energy: 0.055 local terms energy: -263.496361 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -58.477 flat angles C4'-P-C4' energy: -61.567 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -65.501 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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -984.573490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.573490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.973490 (E_RNA) where: Base-Base interactions energy: -570.444 where: short stacking energy: -245.645 Base-Backbone interact. energy: -0.541 local terms energy: -274.988558 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -61.643 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -74.111 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: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -932.807882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.807882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.407882 (E_RNA) where: Base-Base interactions energy: -548.784 where: short stacking energy: -219.327 Base-Backbone interact. energy: -2.018 local terms energy: -241.605183 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -59.063 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -67.162 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: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -904.888857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.888857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.688857 (E_RNA) where: Base-Base interactions energy: -504.476 where: short stacking energy: -209.121 Base-Backbone interact. energy: 0.021 local terms energy: -258.233852 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -60.973 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -65.210 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: 452 Temperature: 1.200000 Total energy: -812.178157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.178157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.978157 (E_RNA) where: Base-Base interactions energy: -449.718 where: short stacking energy: -186.022 Base-Backbone interact. energy: -2.725 local terms energy: -217.535176 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -44.130 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: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -846.880527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.880527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.480527 (E_RNA) where: Base-Base interactions energy: -489.216 where: short stacking energy: -194.581 Base-Backbone interact. energy: -0.538 local terms energy: -216.726360 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -45.555 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: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -750.857453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.857453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.057453 (E_RNA) where: Base-Base interactions energy: -425.146 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.467 local terms energy: -188.443883 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -28.830 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: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -781.485594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.485594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.885594 (E_RNA) where: Base-Base interactions energy: -420.586 where: short stacking energy: -168.187 Base-Backbone interact. energy: 1.106 local terms energy: -223.405849 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -44.055 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: 453 Temperature: 0.900000 Total energy: -1063.774887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.774887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.774887 (E_RNA) where: Base-Base interactions energy: -620.881 where: short stacking energy: -277.990 Base-Backbone interact. energy: 0.507 local terms energy: -299.401126 where: bonds (distance) C4'-P energy: -57.808 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -82.928 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: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1034.197496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.197496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.197496 (E_RNA) where: Base-Base interactions energy: -608.874 where: short stacking energy: -251.269 Base-Backbone interact. energy: -1.369 local terms energy: -279.955043 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -70.244 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: 453 Temperature: 1.000000 Total energy: -1011.167329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.167329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.367329 (E_RNA) where: Base-Base interactions energy: -596.905 where: short stacking energy: -263.373 Base-Backbone interact. energy: -0.171 local terms energy: -277.290958 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -62.793 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -74.516 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: 453 Temperature: 1.050000 Total energy: -975.423612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.423612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.223612 (E_RNA) where: Base-Base interactions energy: -567.758 where: short stacking energy: -252.752 Base-Backbone interact. energy: -1.884 local terms energy: -263.582155 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -58.213 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -74.867 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: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -968.667609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.667609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.667609 (E_RNA) where: Base-Base interactions energy: -559.713 where: short stacking energy: -246.694 Base-Backbone interact. energy: -0.621 local terms energy: -264.333588 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -73.670 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: 453 Temperature: 1.150000 Total energy: -934.285373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.285373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.885373 (E_RNA) where: Base-Base interactions energy: -536.306 where: short stacking energy: -233.781 Base-Backbone interact. energy: 0.601 local terms energy: -258.180173 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -67.882 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: 453 Temperature: 1.200000 Total energy: -847.898034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.898034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.898034 (E_RNA) where: Base-Base interactions energy: -471.566 where: short stacking energy: -190.997 Base-Backbone interact. energy: 2.137 local terms energy: -234.469119 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -60.458 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: 453 Temperature: 1.250000 Total energy: -855.046022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.046022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.246022 (E_RNA) where: Base-Base interactions energy: -487.462 where: short stacking energy: -209.192 Base-Backbone interact. energy: -3.596 local terms energy: -236.187190 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -54.295 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -69.441 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: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -772.540066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.540066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.540066 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -180.778 Base-Backbone interact. energy: -1.041 local terms energy: -201.172492 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -43.771 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: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -797.079543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.079543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.879543 (E_RNA) where: Base-Base interactions energy: -444.857 where: short stacking energy: -191.410 Base-Backbone interact. energy: -1.302 local terms energy: -208.720645 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -49.164 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: 454 Temperature: 0.900000 Total energy: -1082.867073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.867073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.667073 (E_RNA) where: Base-Base interactions energy: -653.126 where: short stacking energy: -297.643 Base-Backbone interact. energy: 0.123 local terms energy: -287.664527 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -64.370 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -86.793 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: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1037.159976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.159976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.959976 (E_RNA) where: Base-Base interactions energy: -618.943 where: short stacking energy: -269.231 Base-Backbone interact. energy: -0.432 local terms energy: -275.585003 where: bonds (distance) C4'-P energy: -54.521 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -57.356 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -79.913 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: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1024.448679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.448679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.248679 (E_RNA) where: Base-Base interactions energy: -604.268 where: short stacking energy: -250.494 Base-Backbone interact. energy: -1.781 local terms energy: -276.199647 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -74.791 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: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -992.439648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.439648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.839648 (E_RNA) where: Base-Base interactions energy: -598.662 where: short stacking energy: -276.327 Base-Backbone interact. energy: 0.072 local terms energy: -255.249788 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -76.205 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: 454 Temperature: 1.100000 Total energy: -968.469045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.469045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.869045 (E_RNA) where: Base-Base interactions energy: -548.922 where: short stacking energy: -230.120 Base-Backbone interact. energy: -0.659 local terms energy: -280.288731 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -60.849 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -70.728 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: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -909.004389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.004389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.604389 (E_RNA) where: Base-Base interactions energy: -539.462 where: short stacking energy: -223.013 Base-Backbone interact. energy: 0.393 local terms energy: -229.535648 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -66.752 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: 454 Temperature: 1.200000 Total energy: -883.102006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.102006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.902006 (E_RNA) where: Base-Base interactions energy: -517.317 where: short stacking energy: -228.888 Base-Backbone interact. energy: -0.094 local terms energy: -223.490878 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -67.222 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: 454 Temperature: 1.250000 Total energy: -846.995977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.995977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.795977 (E_RNA) where: Base-Base interactions energy: -499.382 where: short stacking energy: -210.403 Base-Backbone interact. energy: -1.079 local terms energy: -204.335332 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -47.197 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: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -795.857827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.857827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.857827 (E_RNA) where: Base-Base interactions energy: -437.122 where: short stacking energy: -165.429 Base-Backbone interact. energy: -1.253 local terms energy: -213.483467 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -46.328 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: 454 Temperature: 1.350000 Total energy: -790.170484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.170484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.570484 (E_RNA) where: Base-Base interactions energy: -440.870 where: short stacking energy: -183.399 Base-Backbone interact. energy: -0.858 local terms energy: -209.841950 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -55.428 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: 455 Temperature: 0.900000 Total energy: -1047.416680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.416680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.016680 (E_RNA) where: Base-Base interactions energy: -620.011 where: short stacking energy: -275.337 Base-Backbone interact. energy: -1.413 local terms energy: -285.592718 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -85.372 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: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1030.804561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.804561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.404561 (E_RNA) where: Base-Base interactions energy: -619.265 where: short stacking energy: -272.894 Base-Backbone interact. energy: 4.242 local terms energy: -275.382140 where: bonds (distance) C4'-P energy: -53.182 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -58.240 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -81.913 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: 455 Temperature: 1.000000 Total energy: -1022.228216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.228216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.228216 (E_RNA) where: Base-Base interactions energy: -618.825 where: short stacking energy: -254.343 Base-Backbone interact. energy: -1.139 local terms energy: -258.264008 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -67.375 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: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -986.623052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.623052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.623052 (E_RNA) where: Base-Base interactions energy: -582.256 where: short stacking energy: -241.981 Base-Backbone interact. energy: -0.160 local terms energy: -260.207783 where: bonds (distance) C4'-P energy: -54.276 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -60.436 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -60.832 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: 455 Temperature: 1.100000 Total energy: -951.953912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.953912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.753912 (E_RNA) where: Base-Base interactions energy: -558.441 where: short stacking energy: -225.062 Base-Backbone interact. energy: -1.462 local terms energy: -249.850989 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -67.654 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: 455 Temperature: 1.150000 Total energy: -929.378011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.378011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.178011 (E_RNA) where: Base-Base interactions energy: -523.473 where: short stacking energy: -206.998 Base-Backbone interact. energy: -1.931 local terms energy: -261.774011 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -60.135 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -63.773 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: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -838.680389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.680389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.280389 (E_RNA) where: Base-Base interactions energy: -483.094 where: short stacking energy: -194.253 Base-Backbone interact. energy: -1.170 local terms energy: -214.015723 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -51.115 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: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -812.013911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.013911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.613911 (E_RNA) where: Base-Base interactions energy: -470.551 where: short stacking energy: -183.146 Base-Backbone interact. energy: 2.187 local terms energy: -203.250479 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -34.829 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: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -832.064556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.064556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.664556 (E_RNA) where: Base-Base interactions energy: -489.085 where: short stacking energy: -197.968 Base-Backbone interact. energy: 0.160 local terms energy: -202.739845 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -55.057 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: 455 Temperature: 1.350000 Total energy: -772.582399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.582399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.382399 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -168.611 Base-Backbone interact. energy: -1.626 local terms energy: -199.404229 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -57.965 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -34.310 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: 456 Temperature: 0.900000 Total energy: -1051.956278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.956278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.556278 (E_RNA) where: Base-Base interactions energy: -633.541 where: short stacking energy: -271.646 Base-Backbone interact. energy: 0.900 local terms energy: -278.915413 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -57.730 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -78.938 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: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1025.359863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.359863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.159863 (E_RNA) where: Base-Base interactions energy: -607.240 where: short stacking energy: -253.216 Base-Backbone interact. energy: -1.905 local terms energy: -274.015151 where: bonds (distance) C4'-P energy: -55.407 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -60.981 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -72.029 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: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1007.606837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.606837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.406837 (E_RNA) where: Base-Base interactions energy: -587.213 where: short stacking energy: -243.204 Base-Backbone interact. energy: -2.901 local terms energy: -275.293578 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -70.243 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: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1007.478255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.478255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.278255 (E_RNA) where: Base-Base interactions energy: -588.570 where: short stacking energy: -241.675 Base-Backbone interact. energy: -0.268 local terms energy: -276.439783 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -78.267 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: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -940.713316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.713316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.713316 (E_RNA) where: Base-Base interactions energy: -562.000 where: short stacking energy: -229.146 Base-Backbone interact. energy: 1.751 local terms energy: -236.463846 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -69.246 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: 456 Temperature: 1.150000 Total energy: -946.728062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.728062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.328062 (E_RNA) where: Base-Base interactions energy: -556.289 where: short stacking energy: -235.586 Base-Backbone interact. energy: 0.754 local terms energy: -250.792210 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -56.422 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -75.452 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: 456 Temperature: 1.200000 Total energy: -878.295771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.295771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.895771 (E_RNA) where: Base-Base interactions energy: -508.965 where: short stacking energy: -204.345 Base-Backbone interact. energy: -0.919 local terms energy: -228.012063 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -58.953 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: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -845.918351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.918351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.918351 (E_RNA) where: Base-Base interactions energy: -490.797 where: short stacking energy: -195.741 Base-Backbone interact. energy: 1.875 local terms energy: -212.995668 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -49.141 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: 456 Temperature: 1.300000 Total energy: -846.532475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.532475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.532475 (E_RNA) where: Base-Base interactions energy: -480.743 where: short stacking energy: -204.269 Base-Backbone interact. energy: 3.932 local terms energy: -234.720900 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -60.125 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: 456 Temperature: 1.350000 Total energy: -767.849928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.849928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.449928 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -153.742 Base-Backbone interact. energy: 0.013 local terms energy: -212.906536 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -39.789 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: 457 Temperature: 0.900000 Total energy: -1051.078597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.078597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.078597 (E_RNA) where: Base-Base interactions energy: -613.480 where: short stacking energy: -264.579 Base-Backbone interact. energy: -1.471 local terms energy: -292.127351 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -58.519 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -82.741 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: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1042.272715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.272715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.272715 (E_RNA) where: Base-Base interactions energy: -631.137 where: short stacking energy: -239.481 Base-Backbone interact. energy: 0.187 local terms energy: -267.322749 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -71.386 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: 457 Temperature: 1.000000 Total energy: -996.906611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.906611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.706611 (E_RNA) where: Base-Base interactions energy: -576.937 where: short stacking energy: -228.950 Base-Backbone interact. energy: -1.536 local terms energy: -276.233464 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -62.577 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -64.324 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: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -988.769469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.769469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.769469 (E_RNA) where: Base-Base interactions energy: -561.539 where: short stacking energy: -248.504 Base-Backbone interact. energy: -1.263 local terms energy: -281.967322 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -62.150 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -77.951 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: 457 Temperature: 1.100000 Total energy: -936.560688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.560688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.360688 (E_RNA) where: Base-Base interactions energy: -558.576 where: short stacking energy: -230.164 Base-Backbone interact. energy: -2.415 local terms energy: -233.369535 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -64.965 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: 457 Temperature: 1.150000 Total energy: -953.436701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.436701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.436701 (E_RNA) where: Base-Base interactions energy: -557.725 where: short stacking energy: -232.587 Base-Backbone interact. energy: -0.389 local terms energy: -251.322613 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -72.723 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: 457 Temperature: 1.200000 Total energy: -914.505735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.505735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.905735 (E_RNA) where: Base-Base interactions energy: -537.291 where: short stacking energy: -215.017 Base-Backbone interact. energy: -2.291 local terms energy: -236.324101 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -63.384 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: 457 Temperature: 1.250000 Total energy: -838.675068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.675068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.275068 (E_RNA) where: Base-Base interactions energy: -459.408 where: short stacking energy: -201.047 Base-Backbone interact. energy: -0.431 local terms energy: -238.435855 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -60.104 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -59.452 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: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -819.637311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.637311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.637311 (E_RNA) where: Base-Base interactions energy: -466.256 where: short stacking energy: -188.878 Base-Backbone interact. energy: -0.726 local terms energy: -217.654723 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -50.317 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: 457 Temperature: 1.350000 Total energy: -739.237919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.237919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.637919 (E_RNA) where: Base-Base interactions energy: -411.025 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.262 local terms energy: -189.351089 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -31.790 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: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1066.741224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.741224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.541224 (E_RNA) where: Base-Base interactions energy: -632.589 where: short stacking energy: -259.270 Base-Backbone interact. energy: -1.807 local terms energy: -290.145144 where: bonds (distance) C4'-P energy: -62.894 bonds (distance) P-C4' energy: -59.991 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -69.146 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: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1019.576864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.576864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.176864 (E_RNA) where: Base-Base interactions energy: -603.590 where: short stacking energy: -242.204 Base-Backbone interact. energy: -0.690 local terms energy: -274.897049 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -55.221 flat angles C4'-P-C4' energy: -61.264 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -67.141 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: 458 Temperature: 1.000000 Total energy: -1005.357328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.357328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.357328 (E_RNA) where: Base-Base interactions energy: -610.765 where: short stacking energy: -252.833 Base-Backbone interact. energy: -2.010 local terms energy: -248.581980 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -76.216 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: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -969.376595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.376595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.176595 (E_RNA) where: Base-Base interactions energy: -546.114 where: short stacking energy: -246.837 Base-Backbone interact. energy: -0.125 local terms energy: -280.937719 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -73.902 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: 458 Temperature: 1.100000 Total energy: -943.465243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.465243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.665243 (E_RNA) where: Base-Base interactions energy: -543.019 where: short stacking energy: -231.915 Base-Backbone interact. energy: -0.581 local terms energy: -263.065130 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -61.021 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -58.559 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: 458 Temperature: 1.150000 Total energy: -918.896564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.896564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.896564 (E_RNA) where: Base-Base interactions energy: -538.235 where: short stacking energy: -207.282 Base-Backbone interact. energy: -0.850 local terms energy: -235.812021 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -58.167 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: 458 Temperature: 1.200000 Total energy: -868.659419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.659419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.659419 (E_RNA) where: Base-Base interactions energy: -497.050 where: short stacking energy: -186.100 Base-Backbone interact. energy: -1.602 local terms energy: -226.007472 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -47.600 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: 458 Temperature: 1.250000 Total energy: -828.555280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.555280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.955280 (E_RNA) where: Base-Base interactions energy: -467.185 where: short stacking energy: -183.047 Base-Backbone interact. energy: -2.037 local terms energy: -220.733364 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -778.097310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.097310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.497310 (E_RNA) where: Base-Base interactions energy: -441.299 where: short stacking energy: -171.834 Base-Backbone interact. energy: -0.135 local terms energy: -198.062912 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -39.341 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: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -843.625192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.625192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.625192 (E_RNA) where: Base-Base interactions energy: -466.555 where: short stacking energy: -181.934 Base-Backbone interact. energy: -0.351 local terms energy: -232.718609 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -54.355 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: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1071.042374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.042374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.042374 (E_RNA) where: Base-Base interactions energy: -635.072 where: short stacking energy: -250.471 Base-Backbone interact. energy: -0.313 local terms energy: -291.657347 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -73.208 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: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1039.216214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.216214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.216214 (E_RNA) where: Base-Base interactions energy: -613.562 where: short stacking energy: -243.384 Base-Backbone interact. energy: -1.571 local terms energy: -280.083300 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -63.920 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -69.716 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: 459 Temperature: 1.000000 Total energy: -996.825969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.825969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.625969 (E_RNA) where: Base-Base interactions energy: -572.477 where: short stacking energy: -245.021 Base-Backbone interact. energy: 0.029 local terms energy: -282.178151 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -61.338 flat angles C4'-P-C4' energy: -65.525 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -69.494 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -983.197324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.197324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.997324 (E_RNA) where: Base-Base interactions energy: -569.474 where: short stacking energy: -257.664 Base-Backbone interact. energy: 0.501 local terms energy: -272.024268 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -55.760 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -77.916 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: 459 Temperature: 1.100000 Total energy: -946.996676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.996676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.596676 (E_RNA) where: Base-Base interactions energy: -528.652 where: short stacking energy: -225.016 Base-Backbone interact. energy: -1.146 local terms energy: -276.798784 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -69.835 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: 459 Temperature: 1.150000 Total energy: -937.283450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.283450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.883450 (E_RNA) where: Base-Base interactions energy: -567.468 where: short stacking energy: -232.438 Base-Backbone interact. energy: -0.920 local terms energy: -228.495529 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -55.244 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: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -871.321063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.321063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.321063 (E_RNA) where: Base-Base interactions energy: -499.961 where: short stacking energy: -208.967 Base-Backbone interact. energy: -0.846 local terms energy: -226.513822 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -56.233 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -56.223 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: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -857.037740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.037740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.837740 (E_RNA) where: Base-Base interactions energy: -478.316 where: short stacking energy: -197.546 Base-Backbone interact. energy: -1.764 local terms energy: -234.758418 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -54.141 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: 459 Temperature: 1.300000 Total energy: -773.119538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.119538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.919538 (E_RNA) where: Base-Base interactions energy: -435.696 where: short stacking energy: -179.692 Base-Backbone interact. energy: 0.449 local terms energy: -204.672905 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -46.764 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: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -797.817585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.817585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.417585 (E_RNA) where: Base-Base interactions energy: -445.758 where: short stacking energy: -178.549 Base-Backbone interact. energy: -0.927 local terms energy: -210.732888 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -43.156 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: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1076.055161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.055161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.055161 (E_RNA) where: Base-Base interactions energy: -660.672 where: short stacking energy: -259.523 Base-Backbone interact. energy: 0.140 local terms energy: -271.523301 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -57.025 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -70.090 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: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1033.250789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.250789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.850789 (E_RNA) where: Base-Base interactions energy: -618.333 where: short stacking energy: -250.280 Base-Backbone interact. energy: -1.587 local terms energy: -272.930148 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -62.606 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -72.054 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: 460 Temperature: 1.000000 Total energy: -1021.019997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.019997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.819997 (E_RNA) where: Base-Base interactions energy: -588.637 where: short stacking energy: -264.340 Base-Backbone interact. energy: 2.709 local terms energy: -292.892166 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -61.300 flat angles P-C4'-P energy: -48.601 tors. eta vs tors. theta energy: -80.342 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: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1002.815942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.815942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.015942 (E_RNA) where: Base-Base interactions energy: -586.377 where: short stacking energy: -255.817 Base-Backbone interact. energy: -0.273 local terms energy: -279.365184 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -61.502 flat angles P-C4'-P energy: -48.028 tors. eta vs tors. theta energy: -74.762 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: 460 Temperature: 1.100000 Total energy: -925.117332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.117332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.917332 (E_RNA) where: Base-Base interactions energy: -544.554 where: short stacking energy: -212.996 Base-Backbone interact. energy: -0.203 local terms energy: -238.160693 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -54.942 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -52.729 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: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -938.106729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.106729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.906729 (E_RNA) where: Base-Base interactions energy: -548.027 where: short stacking energy: -235.948 Base-Backbone interact. energy: -0.339 local terms energy: -247.541271 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -66.043 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: 460 Temperature: 1.200000 Total energy: -919.051012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.051012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.851012 (E_RNA) where: Base-Base interactions energy: -529.401 where: short stacking energy: -227.602 Base-Backbone interact. energy: -0.226 local terms energy: -247.224676 where: bonds (distance) C4'-P energy: -52.885 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -69.594 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: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -862.633805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.633805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.433805 (E_RNA) where: Base-Base interactions energy: -500.650 where: short stacking energy: -203.054 Base-Backbone interact. energy: 0.335 local terms energy: -220.119157 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -50.199 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: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -817.982244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.982244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.982244 (E_RNA) where: Base-Base interactions energy: -479.090 where: short stacking energy: -187.959 Base-Backbone interact. energy: -0.163 local terms energy: -194.728966 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -53.615 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: 460 Temperature: 1.350000 Total energy: -785.801001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.801001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.801001 (E_RNA) where: Base-Base interactions energy: -435.257 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.534 local terms energy: -206.010496 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -46.450 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: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1096.423566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.423566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.423566 (E_RNA) where: Base-Base interactions energy: -657.432 where: short stacking energy: -269.477 Base-Backbone interact. energy: 1.185 local terms energy: -296.176690 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -64.024 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -77.450 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: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1026.358955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.358955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.958955 (E_RNA) where: Base-Base interactions energy: -600.564 where: short stacking energy: -264.893 Base-Backbone interact. energy: -1.252 local terms energy: -284.142945 where: bonds (distance) C4'-P energy: -58.270 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -58.376 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -79.321 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: 461 Temperature: 1.000000 Total energy: -1023.000918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.000918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.000918 (E_RNA) where: Base-Base interactions energy: -598.888 where: short stacking energy: -254.795 Base-Backbone interact. energy: -0.425 local terms energy: -279.688083 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -56.795 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -80.295 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: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1004.882544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.882544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.882544 (E_RNA) where: Base-Base interactions energy: -577.733 where: short stacking energy: -270.662 Base-Backbone interact. energy: -0.703 local terms energy: -282.446816 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -63.625 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -76.106 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: 461 Temperature: 1.100000 Total energy: -926.178398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.178398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.978398 (E_RNA) where: Base-Base interactions energy: -541.598 where: short stacking energy: -230.252 Base-Backbone interact. energy: -1.315 local terms energy: -241.065328 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -58.852 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: 461 Temperature: 1.150000 Total energy: -946.761458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.761458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.561458 (E_RNA) where: Base-Base interactions energy: -542.589 where: short stacking energy: -230.505 Base-Backbone interact. energy: -0.366 local terms energy: -261.606482 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -47.395 tors. eta vs tors. theta energy: -66.887 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: 461 Temperature: 1.200000 Total energy: -917.095738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.095738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.895738 (E_RNA) where: Base-Base interactions energy: -523.760 where: short stacking energy: -226.895 Base-Backbone interact. energy: -0.214 local terms energy: -250.921552 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -40.627 tors. eta vs tors. theta energy: -66.396 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: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -852.491418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.491418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.091418 (E_RNA) where: Base-Base interactions energy: -476.705 where: short stacking energy: -220.680 Base-Backbone interact. energy: -0.656 local terms energy: -234.730930 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -61.741 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: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -786.161328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.161328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.161328 (E_RNA) where: Base-Base interactions energy: -428.945 where: short stacking energy: -172.848 Base-Backbone interact. energy: -0.599 local terms energy: -212.616900 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -57.495 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -44.263 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: 461 Temperature: 1.350000 Total energy: -759.997229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.997229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.397229 (E_RNA) where: Base-Base interactions energy: -430.254 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.656 local terms energy: -190.487024 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -31.417 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: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1070.130273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.130273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.130273 (E_RNA) where: Base-Base interactions energy: -629.285 where: short stacking energy: -268.668 Base-Backbone interact. energy: -2.521 local terms energy: -294.324987 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -58.864 flat angles C4'-P-C4' energy: -61.868 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -81.638 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: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1057.806545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.806545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.406545 (E_RNA) where: Base-Base interactions energy: -633.882 where: short stacking energy: -254.135 Base-Backbone interact. energy: -1.634 local terms energy: -281.890684 where: bonds (distance) C4'-P energy: -57.317 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -72.046 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: 462 Temperature: 1.000000 Total energy: -1004.690414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.690414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.690414 (E_RNA) where: Base-Base interactions energy: -597.094 where: short stacking energy: -243.814 Base-Backbone interact. energy: 1.299 local terms energy: -264.896121 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -71.136 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: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -970.766832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.766832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.566832 (E_RNA) where: Base-Base interactions energy: -541.963 where: short stacking energy: -240.996 Base-Backbone interact. energy: -0.898 local terms energy: -285.705965 where: bonds (distance) C4'-P energy: -62.052 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -75.451 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: 462 Temperature: 1.100000 Total energy: -942.261516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.261516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.261516 (E_RNA) where: Base-Base interactions energy: -549.235 where: short stacking energy: -220.154 Base-Backbone interact. energy: -0.308 local terms energy: -248.718567 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -68.211 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: 462 Temperature: 1.150000 Total energy: -869.797719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.797719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.597719 (E_RNA) where: Base-Base interactions energy: -490.065 where: short stacking energy: -192.414 Base-Backbone interact. energy: -0.808 local terms energy: -236.725011 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -42.330 tors. eta vs tors. theta energy: -45.266 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: 462 Temperature: 1.200000 Total energy: -907.233780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.233780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.833780 (E_RNA) where: Base-Base interactions energy: -524.724 where: short stacking energy: -212.241 Base-Backbone interact. energy: -1.343 local terms energy: -240.766113 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -59.047 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: 462 Temperature: 1.250000 Total energy: -861.533512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.533512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.533512 (E_RNA) where: Base-Base interactions energy: -476.100 where: short stacking energy: -190.619 Base-Backbone interact. energy: -0.789 local terms energy: -240.643786 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -54.025 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: 462 Temperature: 1.300000 Total energy: -831.462308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.462308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.062308 (E_RNA) where: Base-Base interactions energy: -457.418 where: short stacking energy: -186.067 Base-Backbone interact. energy: -0.491 local terms energy: -233.153555 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -49.285 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: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -774.634684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.634684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.434684 (E_RNA) where: Base-Base interactions energy: -435.690 where: short stacking energy: -166.680 Base-Backbone interact. energy: -0.452 local terms energy: -196.292819 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -32.455 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: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1050.758942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.758942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.758942 (E_RNA) where: Base-Base interactions energy: -619.881 where: short stacking energy: -251.389 Base-Backbone interact. energy: -2.188 local terms energy: -284.689737 where: bonds (distance) C4'-P energy: -52.832 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -78.592 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: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1056.012164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.012164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.812164 (E_RNA) where: Base-Base interactions energy: -630.544 where: short stacking energy: -260.598 Base-Backbone interact. energy: -0.726 local terms energy: -282.541660 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -62.565 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -77.122 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: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1017.026865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.026865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.826865 (E_RNA) where: Base-Base interactions energy: -586.941 where: short stacking energy: -260.794 Base-Backbone interact. energy: -0.352 local terms energy: -287.534777 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -64.083 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -75.123 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: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -978.000320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.000320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.600320 (E_RNA) where: Base-Base interactions energy: -566.752 where: short stacking energy: -250.943 Base-Backbone interact. energy: -2.147 local terms energy: -268.701671 where: bonds (distance) C4'-P energy: -58.487 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -71.646 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: 463 Temperature: 1.100000 Total energy: -950.791194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.791194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.391194 (E_RNA) where: Base-Base interactions energy: -541.333 where: short stacking energy: -235.492 Base-Backbone interact. energy: -0.736 local terms energy: -268.321906 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -64.285 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -70.925 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: 463 Temperature: 1.150000 Total energy: -947.138519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.138519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.938519 (E_RNA) where: Base-Base interactions energy: -541.401 where: short stacking energy: -232.564 Base-Backbone interact. energy: -1.891 local terms energy: -261.646212 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -55.529 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -69.694 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: 463 Temperature: 1.200000 Total energy: -845.739271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.739271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.539271 (E_RNA) where: Base-Base interactions energy: -493.293 where: short stacking energy: -202.631 Base-Backbone interact. energy: -0.542 local terms energy: -209.704030 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -54.577 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: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -837.511135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.511135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.511135 (E_RNA) where: Base-Base interactions energy: -477.143 where: short stacking energy: -181.880 Base-Backbone interact. energy: 0.094 local terms energy: -216.462161 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -48.385 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: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -826.790734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.790734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.590734 (E_RNA) where: Base-Base interactions energy: -465.032 where: short stacking energy: -174.454 Base-Backbone interact. energy: -1.218 local terms energy: -218.341172 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -49.859 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: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -763.361509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.361509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.961509 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.792 local terms energy: -195.538609 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -33.993 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: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1070.737121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.737121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.137121 (E_RNA) where: Base-Base interactions energy: -642.570 where: short stacking energy: -261.559 Base-Backbone interact. energy: -0.813 local terms energy: -288.754422 where: bonds (distance) C4'-P energy: -58.890 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -58.630 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -74.636 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: 464 Temperature: 0.950000 Total energy: -1027.765404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.765404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.765404 (E_RNA) where: Base-Base interactions energy: -609.712 where: short stacking energy: -261.476 Base-Backbone interact. energy: -0.789 local terms energy: -273.264214 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -80.850 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: 464 Temperature: 1.000000 Total energy: -1026.728652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.728652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.528652 (E_RNA) where: Base-Base interactions energy: -604.322 where: short stacking energy: -247.648 Base-Backbone interact. energy: 0.118 local terms energy: -280.324836 where: bonds (distance) C4'-P energy: -57.216 bonds (distance) P-C4' energy: -56.563 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -71.990 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: 464 Temperature: 1.050000 Total energy: -990.206918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.206918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.806918 (E_RNA) where: Base-Base interactions energy: -581.016 where: short stacking energy: -260.413 Base-Backbone interact. energy: -0.719 local terms energy: -268.071478 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -77.830 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: 464 Temperature: 1.100000 Total energy: -977.493154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.493154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.693154 (E_RNA) where: Base-Base interactions energy: -562.676 where: short stacking energy: -230.087 Base-Backbone interact. energy: -2.647 local terms energy: -275.370492 where: bonds (distance) C4'-P energy: -55.762 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -63.493 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -64.366 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: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -921.891068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.891068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.491068 (E_RNA) where: Base-Base interactions energy: -534.414 where: short stacking energy: -230.384 Base-Backbone interact. energy: -1.316 local terms energy: -245.760440 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -64.496 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: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -821.719931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.719931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.319931 (E_RNA) where: Base-Base interactions energy: -471.677 where: short stacking energy: -194.641 Base-Backbone interact. energy: 1.637 local terms energy: -211.279580 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -47.426 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: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -852.168118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.168118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.768118 (E_RNA) where: Base-Base interactions energy: -474.250 where: short stacking energy: -199.849 Base-Backbone interact. energy: -0.573 local terms energy: -236.945519 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -54.969 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: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -817.510438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.510438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.110438 (E_RNA) where: Base-Base interactions energy: -468.369 where: short stacking energy: -179.296 Base-Backbone interact. energy: -1.107 local terms energy: -207.634399 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -35.504 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: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -777.990595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.990595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.390595 (E_RNA) where: Base-Base interactions energy: -432.750 where: short stacking energy: -178.554 Base-Backbone interact. energy: -0.623 local terms energy: -206.017220 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -52.413 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: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1068.997219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.997219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.997219 (E_RNA) where: Base-Base interactions energy: -640.583 where: short stacking energy: -275.352 Base-Backbone interact. energy: -0.830 local terms energy: -283.584369 where: bonds (distance) C4'-P energy: -57.157 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -64.159 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -79.815 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: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1020.580327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.580327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.180327 (E_RNA) where: Base-Base interactions energy: -603.915 where: short stacking energy: -270.491 Base-Backbone interact. energy: -0.493 local terms energy: -275.772512 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -80.845 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: 465 Temperature: 1.000000 Total energy: -999.026091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.026091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.826091 (E_RNA) where: Base-Base interactions energy: -572.083 where: short stacking energy: -242.416 Base-Backbone interact. energy: -0.889 local terms energy: -283.853670 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -58.150 flat angles C4'-P-C4' energy: -62.854 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -70.595 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: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -976.128453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.128453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.928453 (E_RNA) where: Base-Base interactions energy: -572.511 where: short stacking energy: -241.937 Base-Backbone interact. energy: -0.386 local terms energy: -261.032167 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -60.798 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -72.673 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: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -966.195515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.195515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.795515 (E_RNA) where: Base-Base interactions energy: -552.658 where: short stacking energy: -239.005 Base-Backbone interact. energy: -0.333 local terms energy: -272.804629 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -74.052 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: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -906.015211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.015211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.815211 (E_RNA) where: Base-Base interactions energy: -503.674 where: short stacking energy: -202.462 Base-Backbone interact. energy: 1.188 local terms energy: -261.328850 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -64.146 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: 465 Temperature: 1.200000 Total energy: -877.895474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.895474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.895474 (E_RNA) where: Base-Base interactions energy: -502.127 where: short stacking energy: -204.344 Base-Backbone interact. energy: -0.102 local terms energy: -231.666451 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -53.154 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: 465 Temperature: 1.250000 Total energy: -866.589783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.589783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.989783 (E_RNA) where: Base-Base interactions energy: -503.243 where: short stacking energy: -208.186 Base-Backbone interact. energy: -1.716 local terms energy: -223.030511 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -57.138 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: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -806.342509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.342509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.142509 (E_RNA) where: Base-Base interactions energy: -449.864 where: short stacking energy: -175.329 Base-Backbone interact. energy: -0.350 local terms energy: -213.928536 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -43.920 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: 465 Temperature: 1.350000 Total energy: -764.808064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.808064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.408064 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -177.420 Base-Backbone interact. energy: -0.748 local terms energy: -202.765084 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -39.722 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: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1046.912790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.912790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.912790 (E_RNA) where: Base-Base interactions energy: -605.844 where: short stacking energy: -245.067 Base-Backbone interact. energy: -1.232 local terms energy: -295.836975 where: bonds (distance) C4'-P energy: -56.775 bonds (distance) P-C4' energy: -64.501 flat angles C4'-P-C4' energy: -63.286 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -70.864 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: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1011.123939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.123939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.923939 (E_RNA) where: Base-Base interactions energy: -585.665 where: short stacking energy: -265.194 Base-Backbone interact. energy: -1.473 local terms energy: -281.786116 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -63.247 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -77.516 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: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1006.858828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.858828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.458828 (E_RNA) where: Base-Base interactions energy: -589.594 where: short stacking energy: -249.122 Base-Backbone interact. energy: 0.214 local terms energy: -277.078952 where: bonds (distance) C4'-P energy: -59.021 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -61.642 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -76.797 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: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -985.261980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.261980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.861980 (E_RNA) where: Base-Base interactions energy: -567.131 where: short stacking energy: -244.042 Base-Backbone interact. energy: -0.571 local terms energy: -277.159642 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -65.217 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -71.658 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: 466 Temperature: 1.100000 Total energy: -929.339346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.339346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.339346 (E_RNA) where: Base-Base interactions energy: -524.734 where: short stacking energy: -227.393 Base-Backbone interact. energy: -1.304 local terms energy: -259.301075 where: bonds (distance) C4'-P energy: -56.631 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -65.900 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: 466 Temperature: 1.150000 Total energy: -932.085135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.085135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.285135 (E_RNA) where: Base-Base interactions energy: -528.587 where: short stacking energy: -224.747 Base-Backbone interact. energy: -0.332 local terms energy: -266.365254 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -61.758 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -69.526 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: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -860.248212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.248212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.448212 (E_RNA) where: Base-Base interactions energy: -477.393 where: short stacking energy: -217.965 Base-Backbone interact. energy: -0.818 local terms energy: -245.236380 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -68.869 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: 466 Temperature: 1.250000 Total energy: -822.088518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.088518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.088518 (E_RNA) where: Base-Base interactions energy: -470.743 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.601 local terms energy: -206.744719 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -55.949 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: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -798.876656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.876656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.676656 (E_RNA) where: Base-Base interactions energy: -440.898 where: short stacking energy: -176.858 Base-Backbone interact. energy: 0.046 local terms energy: -215.824481 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -40.787 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: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -747.497202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.497202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.097202 (E_RNA) where: Base-Base interactions energy: -416.605 where: short stacking energy: -166.350 Base-Backbone interact. energy: -1.306 local terms energy: -189.186452 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -50.438 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: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1061.305592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.305592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.105592 (E_RNA) where: Base-Base interactions energy: -618.744 where: short stacking energy: -276.378 Base-Backbone interact. energy: -0.137 local terms energy: -300.224291 where: bonds (distance) C4'-P energy: -56.142 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -59.462 flat angles P-C4'-P energy: -44.055 tors. eta vs tors. theta energy: -79.951 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: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1018.704814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.704814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.704814 (E_RNA) where: Base-Base interactions energy: -612.330 where: short stacking energy: -262.758 Base-Backbone interact. energy: -2.257 local terms energy: -260.118368 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -75.046 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: 467 Temperature: 1.000000 Total energy: -994.531073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.531073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.131073 (E_RNA) where: Base-Base interactions energy: -571.679 where: short stacking energy: -242.020 Base-Backbone interact. energy: -2.999 local terms energy: -279.453576 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -57.660 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -70.665 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: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -957.375033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.375033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.375033 (E_RNA) where: Base-Base interactions energy: -552.038 where: short stacking energy: -247.252 Base-Backbone interact. energy: -1.171 local terms energy: -260.166029 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -66.708 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: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -948.782424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.782424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.582424 (E_RNA) where: Base-Base interactions energy: -548.170 where: short stacking energy: -237.675 Base-Backbone interact. energy: -2.459 local terms energy: -255.953522 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -72.023 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: 467 Temperature: 1.150000 Total energy: -940.648079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.648079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.648079 (E_RNA) where: Base-Base interactions energy: -536.774 where: short stacking energy: -232.632 Base-Backbone interact. energy: 1.418 local terms energy: -261.291569 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -73.559 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: 467 Temperature: 1.200000 Total energy: -844.564189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.564189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.364189 (E_RNA) where: Base-Base interactions energy: -475.899 where: short stacking energy: -190.104 Base-Backbone interact. energy: -2.651 local terms energy: -223.813823 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -52.949 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: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -831.623337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.623337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.223337 (E_RNA) where: Base-Base interactions energy: -472.974 where: short stacking energy: -182.178 Base-Backbone interact. energy: 0.954 local terms energy: -219.203304 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -54.216 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: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -777.180537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.180537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.180537 (E_RNA) where: Base-Base interactions energy: -433.966 where: short stacking energy: -179.363 Base-Backbone interact. energy: -0.544 local terms energy: -198.670387 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -38.895 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: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -718.761768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.761768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.361768 (E_RNA) where: Base-Base interactions energy: -384.325 where: short stacking energy: -131.356 Base-Backbone interact. energy: -0.714 local terms energy: -193.323009 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -27.977 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: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1057.692410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.692410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.692410 (E_RNA) where: Base-Base interactions energy: -629.316 where: short stacking energy: -262.858 Base-Backbone interact. energy: -0.391 local terms energy: -283.985045 where: bonds (distance) C4'-P energy: -60.565 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -76.308 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: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1002.261429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.261429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.261429 (E_RNA) where: Base-Base interactions energy: -589.426 where: short stacking energy: -240.153 Base-Backbone interact. energy: -0.906 local terms energy: -267.928976 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -60.712 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -68.455 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: 468 Temperature: 1.000000 Total energy: -989.079627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.079627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.479627 (E_RNA) where: Base-Base interactions energy: -573.017 where: short stacking energy: -239.712 Base-Backbone interact. energy: -0.925 local terms energy: -276.537820 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -57.281 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -44.238 tors. eta vs tors. theta energy: -73.673 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: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -950.588950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.588950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.388950 (E_RNA) where: Base-Base interactions energy: -559.051 where: short stacking energy: -242.508 Base-Backbone interact. energy: -0.882 local terms energy: -248.456870 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -67.062 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: 468 Temperature: 1.100000 Total energy: -962.405966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.405966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.005966 (E_RNA) where: Base-Base interactions energy: -560.467 where: short stacking energy: -238.873 Base-Backbone interact. energy: -0.599 local terms energy: -260.939187 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -77.490 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: 468 Temperature: 1.150000 Total energy: -900.001247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.001247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.601247 (E_RNA) where: Base-Base interactions energy: -520.106 where: short stacking energy: -211.289 Base-Backbone interact. energy: -0.204 local terms energy: -239.290438 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -54.143 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: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -844.481753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.481753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.081753 (E_RNA) where: Base-Base interactions energy: -485.184 where: short stacking energy: -202.544 Base-Backbone interact. energy: -0.067 local terms energy: -218.830348 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -54.077 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: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -814.223447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.223447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.223447 (E_RNA) where: Base-Base interactions energy: -450.738 where: short stacking energy: -197.088 Base-Backbone interact. energy: -0.198 local terms energy: -219.286659 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -54.216 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: 468 Temperature: 1.300000 Total energy: -818.090018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.090018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.690018 (E_RNA) where: Base-Base interactions energy: -456.548 where: short stacking energy: -200.414 Base-Backbone interact. energy: -1.014 local terms energy: -220.127384 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -47.536 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: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -778.738849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.738849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.738849 (E_RNA) where: Base-Base interactions energy: -432.699 where: short stacking energy: -155.211 Base-Backbone interact. energy: 0.037 local terms energy: -202.077528 where: bonds (distance) C4'-P energy: -55.335 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -33.362 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: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1062.334731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.334731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.134731 (E_RNA) where: Base-Base interactions energy: -630.736 where: short stacking energy: -266.553 Base-Backbone interact. energy: -0.757 local terms energy: -288.642470 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -65.771 flat angles P-C4'-P energy: -44.383 tors. eta vs tors. theta energy: -73.822 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: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1019.467970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.467970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.267970 (E_RNA) where: Base-Base interactions energy: -605.677 where: short stacking energy: -235.829 Base-Backbone interact. energy: -2.484 local terms energy: -269.107747 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -72.979 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: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1008.762046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.762046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.762046 (E_RNA) where: Base-Base interactions energy: -582.232 where: short stacking energy: -263.563 Base-Backbone interact. energy: -1.581 local terms energy: -280.948422 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -48.891 tors. eta vs tors. theta energy: -79.941 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: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -943.871051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.871051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.671051 (E_RNA) where: Base-Base interactions energy: -540.797 where: short stacking energy: -221.316 Base-Backbone interact. energy: -0.211 local terms energy: -260.662350 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -70.621 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: 469 Temperature: 1.100000 Total energy: -965.195180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.195180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.795180 (E_RNA) where: Base-Base interactions energy: -573.661 where: short stacking energy: -237.490 Base-Backbone interact. energy: 2.755 local terms energy: -253.889221 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -72.005 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: 469 Temperature: 1.150000 Total energy: -892.125223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.125223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.925223 (E_RNA) where: Base-Base interactions energy: -516.895 where: short stacking energy: -224.695 Base-Backbone interact. energy: -1.021 local terms energy: -232.009084 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -66.765 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: 469 Temperature: 1.200000 Total energy: -882.111916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.111916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.911916 (E_RNA) where: Base-Base interactions energy: -492.210 where: short stacking energy: -203.263 Base-Backbone interact. energy: -1.041 local terms energy: -246.660310 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -63.046 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: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -857.862905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.862905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.062905 (E_RNA) where: Base-Base interactions energy: -498.201 where: short stacking energy: -212.231 Base-Backbone interact. energy: 0.017 local terms energy: -222.878600 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -61.823 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: 469 Temperature: 1.300000 Total energy: -799.182518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.182518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.182518 (E_RNA) where: Base-Base interactions energy: -435.181 where: short stacking energy: -184.901 Base-Backbone interact. energy: -0.716 local terms energy: -219.285654 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -43.507 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: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -750.184980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.184980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.384980 (E_RNA) where: Base-Base interactions energy: -441.857 where: short stacking energy: -179.530 Base-Backbone interact. energy: -0.917 local terms energy: -170.610664 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -43.556 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: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1063.702338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.702338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.502338 (E_RNA) where: Base-Base interactions energy: -631.167 where: short stacking energy: -270.707 Base-Backbone interact. energy: 1.033 local terms energy: -291.368102 where: bonds (distance) C4'-P energy: -57.279 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -74.602 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: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1018.990206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.990206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.190206 (E_RNA) where: Base-Base interactions energy: -609.382 where: short stacking energy: -234.746 Base-Backbone interact. energy: -0.630 local terms energy: -272.177890 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -61.353 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -68.791 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: 470 Temperature: 1.000000 Total energy: -985.664571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.664571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.264571 (E_RNA) where: Base-Base interactions energy: -579.676 where: short stacking energy: -244.028 Base-Backbone interact. energy: 0.123 local terms energy: -265.710995 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -70.905 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: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -975.323446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.323446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.123446 (E_RNA) where: Base-Base interactions energy: -575.982 where: short stacking energy: -239.055 Base-Backbone interact. energy: 0.074 local terms energy: -257.214844 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -67.149 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: 470 Temperature: 1.100000 Total energy: -954.339304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.339304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.939304 (E_RNA) where: Base-Base interactions energy: -555.109 where: short stacking energy: -239.984 Base-Backbone interact. energy: -1.326 local terms energy: -257.503994 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -71.987 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: 470 Temperature: 1.150000 Total energy: -945.164156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.164156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.164156 (E_RNA) where: Base-Base interactions energy: -550.407 where: short stacking energy: -234.730 Base-Backbone interact. energy: -0.869 local terms energy: -249.888347 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -60.016 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: 470 Temperature: 1.200000 Total energy: -874.502800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.502800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.902800 (E_RNA) where: Base-Base interactions energy: -497.513 where: short stacking energy: -206.141 Base-Backbone interact. energy: -0.248 local terms energy: -238.140998 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -59.420 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: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -837.873645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.873645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.673645 (E_RNA) where: Base-Base interactions energy: -470.594 where: short stacking energy: -196.833 Base-Backbone interact. energy: -0.533 local terms energy: -224.545914 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -63.190 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: 470 Temperature: 1.300000 Total energy: -787.989202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.989202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.189202 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -170.664 Base-Backbone interact. energy: 0.585 local terms energy: -223.634667 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -46.345 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: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -717.555682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.555682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.955682 (E_RNA) where: Base-Base interactions energy: -389.763 where: short stacking energy: -147.785 Base-Backbone interact. energy: -0.088 local terms energy: -189.104779 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -34.881 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: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1056.792742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.792742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.792742 (E_RNA) where: Base-Base interactions energy: -640.265 where: short stacking energy: -271.554 Base-Backbone interact. energy: -1.164 local terms energy: -271.363470 where: bonds (distance) C4'-P energy: -54.878 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -59.479 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -75.134 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: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1021.949947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.949947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.749947 (E_RNA) where: Base-Base interactions energy: -592.867 where: short stacking energy: -268.028 Base-Backbone interact. energy: -1.009 local terms energy: -285.874039 where: bonds (distance) C4'-P energy: -59.082 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -82.422 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: 471 Temperature: 1.000000 Total energy: -989.200935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.200935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.800935 (E_RNA) where: Base-Base interactions energy: -579.128 where: short stacking energy: -251.220 Base-Backbone interact. energy: -0.356 local terms energy: -269.316813 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -45.111 tors. eta vs tors. theta energy: -75.921 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: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -977.094377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.094377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.894377 (E_RNA) where: Base-Base interactions energy: -562.787 where: short stacking energy: -248.319 Base-Backbone interact. energy: 0.508 local terms energy: -272.614948 where: bonds (distance) C4'-P energy: -52.330 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -61.265 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -72.754 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: 471 Temperature: 1.100000 Total energy: -929.082941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.082941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.082941 (E_RNA) where: Base-Base interactions energy: -543.888 where: short stacking energy: -228.946 Base-Backbone interact. energy: -0.919 local terms energy: -240.275834 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -61.627 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: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -914.302311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.302311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.302311 (E_RNA) where: Base-Base interactions energy: -553.754 where: short stacking energy: -219.217 Base-Backbone interact. energy: -0.191 local terms energy: -216.356503 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -54.796 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: 471 Temperature: 1.200000 Total energy: -854.487340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.487340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.287340 (E_RNA) where: Base-Base interactions energy: -484.076 where: short stacking energy: -188.653 Base-Backbone interact. energy: -0.746 local terms energy: -227.465125 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -52.344 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: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -823.175843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.175843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.775843 (E_RNA) where: Base-Base interactions energy: -462.269 where: short stacking energy: -179.412 Base-Backbone interact. energy: -1.777 local terms energy: -218.730048 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -43.115 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: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -779.968304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.968304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.768304 (E_RNA) where: Base-Base interactions energy: -441.614 where: short stacking energy: -158.634 Base-Backbone interact. energy: 0.413 local terms energy: -196.567171 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -39.956 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: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -768.975041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.975041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.575041 (E_RNA) where: Base-Base interactions energy: -404.351 where: short stacking energy: -163.404 Base-Backbone interact. energy: -2.458 local terms energy: -221.765503 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -44.935 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: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1054.782551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.782551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.782551 (E_RNA) where: Base-Base interactions energy: -624.056 where: short stacking energy: -262.958 Base-Backbone interact. energy: 0.368 local terms energy: -287.094057 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -61.855 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -77.983 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: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1013.997970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.997970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.997970 (E_RNA) where: Base-Base interactions energy: -594.428 where: short stacking energy: -256.289 Base-Backbone interact. energy: -1.426 local terms energy: -274.143768 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -59.494 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -76.058 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: 472 Temperature: 1.000000 Total energy: -984.122594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.122594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.122594 (E_RNA) where: Base-Base interactions energy: -566.477 where: short stacking energy: -261.790 Base-Backbone interact. energy: 0.477 local terms energy: -274.123009 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -74.222 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: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -941.219912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.219912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.219912 (E_RNA) where: Base-Base interactions energy: -549.835 where: short stacking energy: -233.843 Base-Backbone interact. energy: -0.522 local terms energy: -246.863094 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -66.636 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: 472 Temperature: 1.100000 Total energy: -952.563538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.563538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.363538 (E_RNA) where: Base-Base interactions energy: -570.311 where: short stacking energy: -239.103 Base-Backbone interact. energy: -0.167 local terms energy: -239.884851 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -62.562 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: 472 Temperature: 1.150000 Total energy: -914.853717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.853717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.853717 (E_RNA) where: Base-Base interactions energy: -527.526 where: short stacking energy: -202.575 Base-Backbone interact. energy: -0.700 local terms energy: -242.627308 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -60.094 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: 472 Temperature: 1.200000 Total energy: -847.894513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.894513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.694513 (E_RNA) where: Base-Base interactions energy: -492.906 where: short stacking energy: -178.329 Base-Backbone interact. energy: -0.498 local terms energy: -212.290085 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -58.851 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: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -813.790206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.790206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.990206 (E_RNA) where: Base-Base interactions energy: -456.462 where: short stacking energy: -204.063 Base-Backbone interact. energy: -0.224 local terms energy: -220.304479 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -53.413 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: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -780.588550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.588550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.988550 (E_RNA) where: Base-Base interactions energy: -414.716 where: short stacking energy: -172.554 Base-Backbone interact. energy: -0.272 local terms energy: -227.001105 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -47.316 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: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -754.334730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.334730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.934730 (E_RNA) where: Base-Base interactions energy: -410.832 where: short stacking energy: -167.058 Base-Backbone interact. energy: -1.432 local terms energy: -201.670640 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -31.500 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: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1051.046643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.046643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.646643 (E_RNA) where: Base-Base interactions energy: -629.198 where: short stacking energy: -275.033 Base-Backbone interact. energy: -0.685 local terms energy: -280.764074 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -62.458 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -79.705 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: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1010.589010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.589010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.189010 (E_RNA) where: Base-Base interactions energy: -588.173 where: short stacking energy: -257.667 Base-Backbone interact. energy: -1.332 local terms energy: -280.683931 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -56.289 flat angles C4'-P-C4' energy: -65.332 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -71.202 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: 473 Temperature: 1.000000 Total energy: -1019.925656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.925656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.725656 (E_RNA) where: Base-Base interactions energy: -610.873 where: short stacking energy: -254.041 Base-Backbone interact. energy: 0.032 local terms energy: -266.883949 where: bonds (distance) C4'-P energy: -54.869 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -71.754 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: 473 Temperature: 1.050000 Total energy: -963.321588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.321588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.321588 (E_RNA) where: Base-Base interactions energy: -562.393 where: short stacking energy: -233.374 Base-Backbone interact. energy: -1.331 local terms energy: -255.597784 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -60.795 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -70.782 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: 473 Temperature: 1.100000 Total energy: -935.249344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.249344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.849344 (E_RNA) where: Base-Base interactions energy: -530.569 where: short stacking energy: -215.703 Base-Backbone interact. energy: 0.261 local terms energy: -264.541297 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -64.592 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: 473 Temperature: 1.150000 Total energy: -930.778650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.778650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.778650 (E_RNA) where: Base-Base interactions energy: -540.504 where: short stacking energy: -217.712 Base-Backbone interact. energy: 0.170 local terms energy: -246.444317 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -64.902 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -54.383 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: 473 Temperature: 1.200000 Total energy: -892.810876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.810876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.610876 (E_RNA) where: Base-Base interactions energy: -502.606 where: short stacking energy: -205.374 Base-Backbone interact. energy: -1.726 local terms energy: -246.278984 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -62.111 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: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -822.007580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.007580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.407580 (E_RNA) where: Base-Base interactions energy: -450.973 where: short stacking energy: -188.565 Base-Backbone interact. energy: -0.393 local terms energy: -232.041674 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -792.398534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.398534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.598534 (E_RNA) where: Base-Base interactions energy: -459.655 where: short stacking energy: -187.924 Base-Backbone interact. energy: -0.059 local terms energy: -195.884747 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -43.391 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: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -743.769025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.769025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.769025 (E_RNA) where: Base-Base interactions energy: -404.897 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.805 local terms energy: -203.066850 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -41.341 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: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1066.267974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.267974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.867974 (E_RNA) where: Base-Base interactions energy: -645.505 where: short stacking energy: -264.733 Base-Backbone interact. energy: -0.372 local terms energy: -279.990448 where: bonds (distance) C4'-P energy: -58.028 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -73.158 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: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1002.360028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.360028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.360028 (E_RNA) where: Base-Base interactions energy: -564.566 where: short stacking energy: -247.799 Base-Backbone interact. energy: -0.812 local terms energy: -292.982411 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -63.708 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -78.892 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: 474 Temperature: 1.000000 Total energy: -1016.544110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.544110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.144110 (E_RNA) where: Base-Base interactions energy: -601.288 where: short stacking energy: -257.968 Base-Backbone interact. energy: 1.283 local terms energy: -276.139584 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -73.511 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: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -972.379476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.379476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.179476 (E_RNA) where: Base-Base interactions energy: -555.758 where: short stacking energy: -244.209 Base-Backbone interact. energy: -1.037 local terms energy: -273.384236 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -65.795 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -73.129 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: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -944.311934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.311934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.111934 (E_RNA) where: Base-Base interactions energy: -532.954 where: short stacking energy: -229.926 Base-Backbone interact. energy: -0.489 local terms energy: -268.668684 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -61.647 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -68.703 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: 474 Temperature: 1.150000 Total energy: -920.235218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.235218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.835218 (E_RNA) where: Base-Base interactions energy: -535.882 where: short stacking energy: -232.065 Base-Backbone interact. energy: 0.963 local terms energy: -244.916531 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -65.821 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: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -865.506756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.506756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.506756 (E_RNA) where: Base-Base interactions energy: -487.560 where: short stacking energy: -216.202 Base-Backbone interact. energy: -0.106 local terms energy: -242.840491 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -53.714 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: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -815.953959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.953959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.753959 (E_RNA) where: Base-Base interactions energy: -451.316 where: short stacking energy: -206.168 Base-Backbone interact. energy: -0.289 local terms energy: -222.148725 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -55.553 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: 474 Temperature: 1.300000 Total energy: -794.644852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.644852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.644852 (E_RNA) where: Base-Base interactions energy: -442.068 where: short stacking energy: -188.444 Base-Backbone interact. energy: -1.403 local terms energy: -207.173459 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -49.724 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: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -765.695495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.695495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.495495 (E_RNA) where: Base-Base interactions energy: -415.851 where: short stacking energy: -178.357 Base-Backbone interact. energy: 0.546 local terms energy: -208.189782 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -43.485 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: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1062.547094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.547094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.547094 (E_RNA) where: Base-Base interactions energy: -617.009 where: short stacking energy: -262.177 Base-Backbone interact. energy: -0.367 local terms energy: -301.171279 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -53.723 flat angles C4'-P-C4' energy: -69.881 flat angles P-C4'-P energy: -48.660 tors. eta vs tors. theta energy: -75.967 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: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1045.841138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.841138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.241138 (E_RNA) where: Base-Base interactions energy: -609.121 where: short stacking energy: -259.543 Base-Backbone interact. energy: -0.726 local terms energy: -297.394414 where: bonds (distance) C4'-P energy: -59.737 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -81.252 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: 475 Temperature: 1.000000 Total energy: -1002.065148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.065148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.865148 (E_RNA) where: Base-Base interactions energy: -590.554 where: short stacking energy: -254.290 Base-Backbone interact. energy: 0.316 local terms energy: -269.627782 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -80.466 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: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -979.768251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.768251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.768251 (E_RNA) where: Base-Base interactions energy: -562.619 where: short stacking energy: -238.748 Base-Backbone interact. energy: -0.946 local terms energy: -272.203480 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -66.380 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: 475 Temperature: 1.100000 Total energy: -959.952918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.952918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.952918 (E_RNA) where: Base-Base interactions energy: -549.074 where: short stacking energy: -237.662 Base-Backbone interact. energy: -1.835 local terms energy: -265.043685 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -73.221 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: 475 Temperature: 1.150000 Total energy: -950.906471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.906471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.706471 (E_RNA) where: Base-Base interactions energy: -557.175 where: short stacking energy: -223.772 Base-Backbone interact. energy: -0.330 local terms energy: -251.201870 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -65.121 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: 475 Temperature: 1.200000 Total energy: -868.609466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.609466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.209466 (E_RNA) where: Base-Base interactions energy: -491.521 where: short stacking energy: -210.422 Base-Backbone interact. energy: -0.395 local terms energy: -236.293056 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -60.666 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: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -789.969885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.969885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.569885 (E_RNA) where: Base-Base interactions energy: -458.563 where: short stacking energy: -175.204 Base-Backbone interact. energy: 0.547 local terms energy: -191.554810 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -36.762 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: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -797.400285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.400285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.000285 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -176.322 Base-Backbone interact. energy: 0.903 local terms energy: -224.942563 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -46.598 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: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -799.591031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.591031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.791031 (E_RNA) where: Base-Base interactions energy: -468.567 where: short stacking energy: -212.231 Base-Backbone interact. energy: -0.286 local terms energy: -193.938434 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -46.675 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: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1072.937201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.937201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.737201 (E_RNA) where: Base-Base interactions energy: -627.307 where: short stacking energy: -254.830 Base-Backbone interact. energy: -0.333 local terms energy: -303.097871 where: bonds (distance) C4'-P energy: -60.342 bonds (distance) P-C4' energy: -63.386 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -80.132 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: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1039.791094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.791094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.391094 (E_RNA) where: Base-Base interactions energy: -614.408 where: short stacking energy: -276.314 Base-Backbone interact. energy: -0.226 local terms energy: -284.757125 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -62.016 flat angles C4'-P-C4' energy: -62.396 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -76.524 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: 476 Temperature: 1.000000 Total energy: -1017.342652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.342652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.342652 (E_RNA) where: Base-Base interactions energy: -584.704 where: short stacking energy: -249.430 Base-Backbone interact. energy: -1.960 local terms energy: -286.678901 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -45.282 tors. eta vs tors. theta energy: -80.318 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: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -973.239645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.239645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.439645 (E_RNA) where: Base-Base interactions energy: -554.551 where: short stacking energy: -245.260 Base-Backbone interact. energy: -0.523 local terms energy: -281.364963 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -61.358 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -79.167 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: 476 Temperature: 1.100000 Total energy: -948.503868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.503868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.503868 (E_RNA) where: Base-Base interactions energy: -564.704 where: short stacking energy: -240.061 Base-Backbone interact. energy: 0.265 local terms energy: -249.064378 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -70.166 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: 476 Temperature: 1.150000 Total energy: -924.537850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.537850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.337850 (E_RNA) where: Base-Base interactions energy: -525.865 where: short stacking energy: -214.236 Base-Backbone interact. energy: -0.639 local terms energy: -255.833241 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -42.444 tors. eta vs tors. theta energy: -65.746 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: 476 Temperature: 1.200000 Total energy: -882.005083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.005083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.405083 (E_RNA) where: Base-Base interactions energy: -514.872 where: short stacking energy: -227.266 Base-Backbone interact. energy: 2.940 local terms energy: -231.473732 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -62.116 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: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -804.969931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.969931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.769931 (E_RNA) where: Base-Base interactions energy: -460.445 where: short stacking energy: -180.482 Base-Backbone interact. energy: -1.078 local terms energy: -201.246320 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -40.543 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: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -813.590172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.590172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.990172 (E_RNA) where: Base-Base interactions energy: -463.224 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.504 local terms energy: -211.262105 where: bonds (distance) C4'-P energy: -56.484 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -36.605 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: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -788.610019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.610019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.210019 (E_RNA) where: Base-Base interactions energy: -448.609 where: short stacking energy: -174.258 Base-Backbone interact. energy: -0.537 local terms energy: -199.064338 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -37.661 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: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1077.913729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.913729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.913729 (E_RNA) where: Base-Base interactions energy: -643.944 where: short stacking energy: -269.228 Base-Backbone interact. energy: -2.033 local terms energy: -287.936557 where: bonds (distance) C4'-P energy: -55.182 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -62.804 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -78.085 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: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1045.257038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.257038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.257038 (E_RNA) where: Base-Base interactions energy: -615.217 where: short stacking energy: -274.171 Base-Backbone interact. energy: -1.698 local terms energy: -284.341860 where: bonds (distance) C4'-P energy: -53.690 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -57.742 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -76.821 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: 477 Temperature: 1.000000 Total energy: -1005.365698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.365698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.365698 (E_RNA) where: Base-Base interactions energy: -583.413 where: short stacking energy: -261.304 Base-Backbone interact. energy: -1.791 local terms energy: -276.161275 where: bonds (distance) C4'-P energy: -58.547 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -78.854 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: 477 Temperature: 1.050000 Total energy: -965.026307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.026307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.826307 (E_RNA) where: Base-Base interactions energy: -560.274 where: short stacking energy: -227.657 Base-Backbone interact. energy: -1.263 local terms energy: -261.288740 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -66.885 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: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -930.189711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.189711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.789711 (E_RNA) where: Base-Base interactions energy: -527.845 where: short stacking energy: -223.729 Base-Backbone interact. energy: -0.464 local terms energy: -261.480211 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -58.969 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -63.179 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: 477 Temperature: 1.150000 Total energy: -868.410514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.410514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.010514 (E_RNA) where: Base-Base interactions energy: -480.318 where: short stacking energy: -216.341 Base-Backbone interact. energy: 0.934 local terms energy: -248.626917 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -65.576 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: 477 Temperature: 1.200000 Total energy: -841.155083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.155083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.755083 (E_RNA) where: Base-Base interactions energy: -497.400 where: short stacking energy: -218.347 Base-Backbone interact. energy: 0.236 local terms energy: -203.590466 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -56.632 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: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -840.391547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.391547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.591547 (E_RNA) where: Base-Base interactions energy: -469.148 where: short stacking energy: -193.984 Base-Backbone interact. energy: -0.091 local terms energy: -234.352969 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -46.820 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: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -793.400594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.400594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.000594 (E_RNA) where: Base-Base interactions energy: -454.809 where: short stacking energy: -186.506 Base-Backbone interact. energy: -1.086 local terms energy: -197.106089 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -40.095 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: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -807.369404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.369404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.169404 (E_RNA) where: Base-Base interactions energy: -453.932 where: short stacking energy: -186.815 Base-Backbone interact. energy: -0.516 local terms energy: -210.721448 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -44.815 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: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1050.848831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.848831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.848831 (E_RNA) where: Base-Base interactions energy: -635.722 where: short stacking energy: -255.946 Base-Backbone interact. energy: -0.602 local terms energy: -270.525573 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -77.505 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: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1038.294628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.294628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.894628 (E_RNA) where: Base-Base interactions energy: -609.906 where: short stacking energy: -270.473 Base-Backbone interact. energy: -0.286 local terms energy: -287.702813 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -83.510 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: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -988.208911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.208911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.208911 (E_RNA) where: Base-Base interactions energy: -579.548 where: short stacking energy: -266.964 Base-Backbone interact. energy: 1.105 local terms energy: -265.765821 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -60.786 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -72.460 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: 478 Temperature: 1.050000 Total energy: -969.844595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.844595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.844595 (E_RNA) where: Base-Base interactions energy: -551.280 where: short stacking energy: -238.500 Base-Backbone interact. energy: 0.803 local terms energy: -275.367342 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -76.854 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: 478 Temperature: 1.100000 Total energy: -957.663443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.663443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.663443 (E_RNA) where: Base-Base interactions energy: -548.839 where: short stacking energy: -220.666 Base-Backbone interact. energy: -0.202 local terms energy: -264.622652 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -67.009 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: 478 Temperature: 1.150000 Total energy: -866.377901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.377901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.377901 (E_RNA) where: Base-Base interactions energy: -488.692 where: short stacking energy: -202.579 Base-Backbone interact. energy: 0.085 local terms energy: -233.770759 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -56.099 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: 478 Temperature: 1.200000 Total energy: -849.959238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.959238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.759238 (E_RNA) where: Base-Base interactions energy: -484.502 where: short stacking energy: -194.932 Base-Backbone interact. energy: -0.807 local terms energy: -222.450830 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -53.534 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: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -848.504361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.504361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.304361 (E_RNA) where: Base-Base interactions energy: -470.770 where: short stacking energy: -196.928 Base-Backbone interact. energy: 0.275 local terms energy: -235.810125 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -64.336 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: 478 Temperature: 1.300000 Total energy: -803.691768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.691768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.091768 (E_RNA) where: Base-Base interactions energy: -449.104 where: short stacking energy: -166.907 Base-Backbone interact. energy: -1.500 local terms energy: -214.487305 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -43.323 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: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -785.692604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.692604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.292604 (E_RNA) where: Base-Base interactions energy: -442.633 where: short stacking energy: -168.378 Base-Backbone interact. energy: -1.048 local terms energy: -201.611848 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -47.636 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: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1064.061474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.061474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.061474 (E_RNA) where: Base-Base interactions energy: -626.265 where: short stacking energy: -268.708 Base-Backbone interact. energy: -0.194 local terms energy: -293.602374 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -77.736 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: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1037.132626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.132626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.132626 (E_RNA) where: Base-Base interactions energy: -630.426 where: short stacking energy: -265.377 Base-Backbone interact. energy: -0.115 local terms energy: -262.591284 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -73.904 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: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -982.872990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.872990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.872990 (E_RNA) where: Base-Base interactions energy: -590.548 where: short stacking energy: -253.133 Base-Backbone interact. energy: -0.363 local terms energy: -247.961840 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -71.857 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: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -975.059807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.059807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.059807 (E_RNA) where: Base-Base interactions energy: -583.020 where: short stacking energy: -259.267 Base-Backbone interact. energy: -0.690 local terms energy: -247.349167 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -65.588 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: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -945.548361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.548361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.548361 (E_RNA) where: Base-Base interactions energy: -537.263 where: short stacking energy: -239.256 Base-Backbone interact. energy: -2.281 local terms energy: -262.004745 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -75.918 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: 479 Temperature: 1.150000 Total energy: -875.811756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.811756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.811756 (E_RNA) where: Base-Base interactions energy: -486.740 where: short stacking energy: -212.170 Base-Backbone interact. energy: -0.356 local terms energy: -244.715065 where: bonds (distance) C4'-P energy: -55.299 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -54.114 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: 479 Temperature: 1.200000 Total energy: -864.988474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.988474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.588474 (E_RNA) where: Base-Base interactions energy: -503.945 where: short stacking energy: -206.419 Base-Backbone interact. energy: 5.998 local terms energy: -226.641669 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -55.599 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: 479 Temperature: 1.250000 Total energy: -824.309511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.309511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.109511 (E_RNA) where: Base-Base interactions energy: -458.945 where: short stacking energy: -192.369 Base-Backbone interact. energy: 0.248 local terms energy: -223.412289 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -59.647 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: 479 Temperature: 1.300000 Total energy: -798.826480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.826480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.626480 (E_RNA) where: Base-Base interactions energy: -452.632 where: short stacking energy: -190.192 Base-Backbone interact. energy: -0.795 local terms energy: -203.200045 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -42.960 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: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -758.505552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.505552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.305552 (E_RNA) where: Base-Base interactions energy: -429.817 where: short stacking energy: -180.745 Base-Backbone interact. energy: -0.006 local terms energy: -186.482371 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -33.628 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: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1070.575341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.575341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.575341 (E_RNA) where: Base-Base interactions energy: -637.771 where: short stacking energy: -258.765 Base-Backbone interact. energy: -0.683 local terms energy: -288.122199 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -59.131 flat angles C4'-P-C4' energy: -65.477 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -77.807 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: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1014.266222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.266222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.866222 (E_RNA) where: Base-Base interactions energy: -576.525 where: short stacking energy: -252.207 Base-Backbone interact. energy: -0.393 local terms energy: -296.948332 where: bonds (distance) C4'-P energy: -56.711 bonds (distance) P-C4' energy: -61.963 flat angles C4'-P-C4' energy: -64.875 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -72.249 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: 480 Temperature: 1.000000 Total energy: -1018.033140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.033140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.833140 (E_RNA) where: Base-Base interactions energy: -611.773 where: short stacking energy: -258.542 Base-Backbone interact. energy: -2.394 local terms energy: -261.666567 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -61.347 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -72.573 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: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -960.516962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.516962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.516962 (E_RNA) where: Base-Base interactions energy: -553.256 where: short stacking energy: -243.054 Base-Backbone interact. energy: -0.831 local terms energy: -262.429483 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -71.300 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: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -939.962231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.962231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.762231 (E_RNA) where: Base-Base interactions energy: -537.686 where: short stacking energy: -225.585 Base-Backbone interact. energy: -0.060 local terms energy: -260.016423 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -56.202 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -63.691 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: 480 Temperature: 1.150000 Total energy: -861.425540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.425540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.225540 (E_RNA) where: Base-Base interactions energy: -475.033 where: short stacking energy: -193.831 Base-Backbone interact. energy: -1.178 local terms energy: -243.014663 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -39.585 tors. eta vs tors. theta energy: -49.684 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: 480 Temperature: 1.200000 Total energy: -883.248797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.248797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.248797 (E_RNA) where: Base-Base interactions energy: -501.448 where: short stacking energy: -194.133 Base-Backbone interact. energy: -0.294 local terms energy: -237.506641 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -58.108 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: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -795.439824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.439824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.439824 (E_RNA) where: Base-Base interactions energy: -444.102 where: short stacking energy: -186.234 Base-Backbone interact. energy: -0.322 local terms energy: -207.015443 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -41.403 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: 480 Temperature: 1.300000 Total energy: -831.268403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.268403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.668403 (E_RNA) where: Base-Base interactions energy: -486.212 where: short stacking energy: -215.582 Base-Backbone interact. energy: 3.195 local terms energy: -209.651703 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -64.957 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -50.717 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: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -756.574431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.574431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.174431 (E_RNA) where: Base-Base interactions energy: -409.378 where: short stacking energy: -163.682 Base-Backbone interact. energy: -1.664 local terms energy: -205.132644 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -43.455 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: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1049.298775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.298775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.898775 (E_RNA) where: Base-Base interactions energy: -629.494 where: short stacking energy: -270.462 Base-Backbone interact. energy: -0.430 local terms energy: -278.975021 where: bonds (distance) C4'-P energy: -54.326 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -73.425 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: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1023.114314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.114314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.714314 (E_RNA) where: Base-Base interactions energy: -608.693 where: short stacking energy: -265.118 Base-Backbone interact. energy: -0.668 local terms energy: -273.353544 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -64.248 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -76.403 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: 481 Temperature: 1.000000 Total energy: -999.402071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.402071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.402071 (E_RNA) where: Base-Base interactions energy: -577.474 where: short stacking energy: -238.054 Base-Backbone interact. energy: -0.609 local terms energy: -277.319470 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -60.757 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -68.960 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: 481 Temperature: 1.050000 Total energy: -991.811179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.811179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.411179 (E_RNA) where: Base-Base interactions energy: -576.651 where: short stacking energy: -233.445 Base-Backbone interact. energy: -1.260 local terms energy: -273.499631 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -80.586 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: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -947.186253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.186253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.186253 (E_RNA) where: Base-Base interactions energy: -536.679 where: short stacking energy: -229.749 Base-Backbone interact. energy: 0.366 local terms energy: -266.872848 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -42.079 tors. eta vs tors. theta energy: -66.719 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: 481 Temperature: 1.150000 Total energy: -910.824611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.824611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.424611 (E_RNA) where: Base-Base interactions energy: -530.681 where: short stacking energy: -222.369 Base-Backbone interact. energy: 0.377 local terms energy: -240.120805 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -61.575 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: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -860.612748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.612748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.212748 (E_RNA) where: Base-Base interactions energy: -491.469 where: short stacking energy: -205.541 Base-Backbone interact. energy: 4.480 local terms energy: -233.224723 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -60.671 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: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -844.036110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.036110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.436110 (E_RNA) where: Base-Base interactions energy: -481.260 where: short stacking energy: -200.068 Base-Backbone interact. energy: 4.731 local terms energy: -228.907085 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -51.606 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: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -752.056587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.056587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.256587 (E_RNA) where: Base-Base interactions energy: -404.023 where: short stacking energy: -169.965 Base-Backbone interact. energy: 0.189 local terms energy: -211.422254 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -45.725 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: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -780.627134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.627134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.227134 (E_RNA) where: Base-Base interactions energy: -447.556 where: short stacking energy: -188.960 Base-Backbone interact. energy: 0.148 local terms energy: -192.819084 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -45.349 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: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1045.211196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.211196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.211196 (E_RNA) where: Base-Base interactions energy: -607.096 where: short stacking energy: -258.405 Base-Backbone interact. energy: -0.835 local terms energy: -293.279953 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -66.218 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -82.250 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: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1047.261555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.261555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.061555 (E_RNA) where: Base-Base interactions energy: -619.243 where: short stacking energy: -253.885 Base-Backbone interact. energy: 1.630 local terms energy: -287.448586 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -60.295 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -72.288 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: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1020.496205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.496205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.096205 (E_RNA) where: Base-Base interactions energy: -592.824 where: short stacking energy: -253.560 Base-Backbone interact. energy: -1.356 local terms energy: -285.915913 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -73.912 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: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -955.813879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.813879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.613879 (E_RNA) where: Base-Base interactions energy: -557.212 where: short stacking energy: -253.131 Base-Backbone interact. energy: -2.167 local terms energy: -254.234637 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -78.156 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: 482 Temperature: 1.100000 Total energy: -955.919799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.919799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.719799 (E_RNA) where: Base-Base interactions energy: -563.520 where: short stacking energy: -245.522 Base-Backbone interact. energy: -1.687 local terms energy: -248.512737 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -67.944 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: 482 Temperature: 1.150000 Total energy: -927.668499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.668499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.268499 (E_RNA) where: Base-Base interactions energy: -524.525 where: short stacking energy: -220.928 Base-Backbone interact. energy: 0.081 local terms energy: -262.824710 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -68.759 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: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -838.251844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.251844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.051844 (E_RNA) where: Base-Base interactions energy: -468.541 where: short stacking energy: -203.778 Base-Backbone interact. energy: -0.907 local terms energy: -226.603611 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -57.368 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -56.363 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: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -840.677654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.677654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.477654 (E_RNA) where: Base-Base interactions energy: -477.785 where: short stacking energy: -194.432 Base-Backbone interact. energy: -0.055 local terms energy: -220.637929 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -52.999 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: 482 Temperature: 1.300000 Total energy: -793.465100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.465100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.065100 (E_RNA) where: Base-Base interactions energy: -439.993 where: short stacking energy: -181.505 Base-Backbone interact. energy: 3.454 local terms energy: -216.526079 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -46.577 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: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -782.479743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.479743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.479743 (E_RNA) where: Base-Base interactions energy: -439.099 where: short stacking energy: -165.300 Base-Backbone interact. energy: 0.714 local terms energy: -200.094083 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -37.442 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: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1038.865204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.865204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.865204 (E_RNA) where: Base-Base interactions energy: -608.727 where: short stacking energy: -272.263 Base-Backbone interact. energy: -0.251 local terms energy: -285.887092 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -62.754 flat angles C4'-P-C4' energy: -62.195 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -71.274 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: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1034.190659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.190659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.190659 (E_RNA) where: Base-Base interactions energy: -604.230 where: short stacking energy: -244.902 Base-Backbone interact. energy: -0.489 local terms energy: -285.471601 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -61.131 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -74.207 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: 483 Temperature: 1.000000 Total energy: -1022.529012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.529012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.529012 (E_RNA) where: Base-Base interactions energy: -595.309 where: short stacking energy: -272.633 Base-Backbone interact. energy: 0.620 local terms energy: -283.839536 where: bonds (distance) C4'-P energy: -57.758 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -63.918 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -76.052 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: 483 Temperature: 1.050000 Total energy: -968.383012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.383012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.983012 (E_RNA) where: Base-Base interactions energy: -546.025 where: short stacking energy: -235.875 Base-Backbone interact. energy: -1.412 local terms energy: -280.545874 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -75.046 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: 483 Temperature: 1.100000 Total energy: -906.014744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.014744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.014744 (E_RNA) where: Base-Base interactions energy: -518.301 where: short stacking energy: -216.166 Base-Backbone interact. energy: -0.137 local terms energy: -243.576894 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -53.851 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: 483 Temperature: 1.150000 Total energy: -892.113617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.113617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.713617 (E_RNA) where: Base-Base interactions energy: -500.013 where: short stacking energy: -212.993 Base-Backbone interact. energy: -1.319 local terms energy: -250.381102 where: bonds (distance) C4'-P energy: -49.862 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -57.845 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: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -837.302945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.302945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.302945 (E_RNA) where: Base-Base interactions energy: -466.226 where: short stacking energy: -198.750 Base-Backbone interact. energy: -0.371 local terms energy: -226.706033 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -53.833 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: 483 Temperature: 1.250000 Total energy: -833.123048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.123048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.123048 (E_RNA) where: Base-Base interactions energy: -486.733 where: short stacking energy: -191.451 Base-Backbone interact. energy: -0.215 local terms energy: -202.174899 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -51.764 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: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -779.585792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.585792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.185792 (E_RNA) where: Base-Base interactions energy: -440.933 where: short stacking energy: -172.638 Base-Backbone interact. energy: -2.297 local terms energy: -195.955890 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -33.372 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: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -824.066267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.066267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.666267 (E_RNA) where: Base-Base interactions energy: -465.352 where: short stacking energy: -203.159 Base-Backbone interact. energy: 2.902 local terms energy: -221.216498 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -48.664 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: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1030.238153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.238153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.238153 (E_RNA) where: Base-Base interactions energy: -601.186 where: short stacking energy: -272.310 Base-Backbone interact. energy: -0.500 local terms energy: -284.552272 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -79.350 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: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1049.342338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.342338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.142338 (E_RNA) where: Base-Base interactions energy: -615.011 where: short stacking energy: -269.044 Base-Backbone interact. energy: 1.183 local terms energy: -293.313794 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -59.800 flat angles C4'-P-C4' energy: -64.773 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -77.973 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: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1005.088547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.088547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.088547 (E_RNA) where: Base-Base interactions energy: -590.059 where: short stacking energy: -257.416 Base-Backbone interact. energy: -0.324 local terms energy: -270.705515 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -77.406 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: 484 Temperature: 1.050000 Total energy: -942.535785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.535785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.335785 (E_RNA) where: Base-Base interactions energy: -542.120 where: short stacking energy: -234.003 Base-Backbone interact. energy: -0.443 local terms energy: -257.772577 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -68.590 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: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -900.607269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.607269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.207269 (E_RNA) where: Base-Base interactions energy: -498.840 where: short stacking energy: -209.193 Base-Backbone interact. energy: -0.558 local terms energy: -260.809602 where: bonds (distance) C4'-P energy: -56.509 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -56.762 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: 484 Temperature: 1.150000 Total energy: -914.788799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.788799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.388799 (E_RNA) where: Base-Base interactions energy: -542.590 where: short stacking energy: -217.960 Base-Backbone interact. energy: 0.694 local terms energy: -232.492591 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -57.911 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: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -836.495585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.495585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.295585 (E_RNA) where: Base-Base interactions energy: -466.898 where: short stacking energy: -207.850 Base-Backbone interact. energy: 0.611 local terms energy: -228.007788 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -47.898 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: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -864.706156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.706156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.506156 (E_RNA) where: Base-Base interactions energy: -481.528 where: short stacking energy: -210.322 Base-Backbone interact. energy: -0.500 local terms energy: -249.477663 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -57.151 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: 484 Temperature: 1.300000 Total energy: -784.860940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.860940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.460940 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -186.427 Base-Backbone interact. energy: -0.383 local terms energy: -202.391229 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -38.657 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: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -796.339260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.339260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.539260 (E_RNA) where: Base-Base interactions energy: -444.562 where: short stacking energy: -190.016 Base-Backbone interact. energy: -0.719 local terms energy: -214.258141 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -46.537 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: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1041.937662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.937662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.737662 (E_RNA) where: Base-Base interactions energy: -600.678 where: short stacking energy: -268.766 Base-Backbone interact. energy: -1.274 local terms energy: -297.785502 where: bonds (distance) C4'-P energy: -60.676 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -57.447 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -81.856 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: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1047.705549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.705549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.505549 (E_RNA) where: Base-Base interactions energy: -618.062 where: short stacking energy: -252.690 Base-Backbone interact. energy: -2.075 local terms energy: -285.368807 where: bonds (distance) C4'-P energy: -61.879 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -72.351 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: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1026.468010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.468010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.268010 (E_RNA) where: Base-Base interactions energy: -602.552 where: short stacking energy: -251.015 Base-Backbone interact. energy: -0.390 local terms energy: -281.326128 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -82.099 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: 485 Temperature: 1.050000 Total energy: -954.557174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.557174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.557174 (E_RNA) where: Base-Base interactions energy: -545.329 where: short stacking energy: -237.980 Base-Backbone interact. energy: 2.105 local terms energy: -267.332945 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -71.256 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: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -933.790309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.790309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.790309 (E_RNA) where: Base-Base interactions energy: -541.701 where: short stacking energy: -234.524 Base-Backbone interact. energy: -1.164 local terms energy: -246.925567 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -71.257 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: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -883.518139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.518139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.318139 (E_RNA) where: Base-Base interactions energy: -487.711 where: short stacking energy: -217.310 Base-Backbone interact. energy: -0.652 local terms energy: -252.955150 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -64.163 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -65.706 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: 485 Temperature: 1.200000 Total energy: -846.845595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.845595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.045595 (E_RNA) where: Base-Base interactions energy: -494.441 where: short stacking energy: -216.886 Base-Backbone interact. energy: -0.248 local terms energy: -215.356512 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -50.638 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: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -884.858853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.858853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.858853 (E_RNA) where: Base-Base interactions energy: -501.201 where: short stacking energy: -207.575 Base-Backbone interact. energy: -0.439 local terms energy: -239.218946 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -61.398 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: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -780.508372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.508372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.508372 (E_RNA) where: Base-Base interactions energy: -434.878 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.565 local terms energy: -201.065336 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -42.835 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: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -825.177869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.177869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.177869 (E_RNA) where: Base-Base interactions energy: -459.600 where: short stacking energy: -192.966 Base-Backbone interact. energy: -1.021 local terms energy: -220.556743 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -48.908 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: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1055.265964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.265964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.265964 (E_RNA) where: Base-Base interactions energy: -617.385 where: short stacking energy: -265.440 Base-Backbone interact. energy: -1.824 local terms energy: -292.056111 where: bonds (distance) C4'-P energy: -58.992 bonds (distance) P-C4' energy: -59.050 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -80.356 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: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1028.649820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.649820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.649820 (E_RNA) where: Base-Base interactions energy: -632.002 where: short stacking energy: -253.535 Base-Backbone interact. energy: 0.326 local terms energy: -252.973913 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -59.725 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -67.833 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: 486 Temperature: 1.000000 Total energy: -1005.013468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.013468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.813468 (E_RNA) where: Base-Base interactions energy: -590.636 where: short stacking energy: -255.198 Base-Backbone interact. energy: -0.222 local terms energy: -271.955924 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -55.647 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -77.607 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: 486 Temperature: 1.050000 Total energy: -974.975656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.975656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.575656 (E_RNA) where: Base-Base interactions energy: -573.542 where: short stacking energy: -248.439 Base-Backbone interact. energy: -1.756 local terms energy: -259.277820 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -71.832 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: 486 Temperature: 1.100000 Total energy: -915.648971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.648971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.648971 (E_RNA) where: Base-Base interactions energy: -533.765 where: short stacking energy: -228.810 Base-Backbone interact. energy: -0.206 local terms energy: -237.678220 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -63.842 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: 486 Temperature: 1.150000 Total energy: -922.062071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.062071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.062071 (E_RNA) where: Base-Base interactions energy: -522.264 where: short stacking energy: -223.217 Base-Backbone interact. energy: -1.707 local terms energy: -254.091341 where: bonds (distance) C4'-P energy: -52.876 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -66.167 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: 486 Temperature: 1.200000 Total energy: -850.641619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.641619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.241619 (E_RNA) where: Base-Base interactions energy: -482.154 where: short stacking energy: -208.577 Base-Backbone interact. energy: -1.502 local terms energy: -226.586077 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -56.547 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: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -859.989073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.989073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.589073 (E_RNA) where: Base-Base interactions energy: -488.642 where: short stacking energy: -192.124 Base-Backbone interact. energy: -0.175 local terms energy: -230.771835 where: bonds (distance) C4'-P energy: -53.457 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -53.471 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: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -813.372262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.372262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.972262 (E_RNA) where: Base-Base interactions energy: -455.394 where: short stacking energy: -180.980 Base-Backbone interact. energy: -0.094 local terms energy: -226.484333 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -42.845 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: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -800.967461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.967461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.767461 (E_RNA) where: Base-Base interactions energy: -455.713 where: short stacking energy: -186.635 Base-Backbone interact. energy: -1.485 local terms energy: -210.569410 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -46.301 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: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1033.903482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.903482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.703482 (E_RNA) where: Base-Base interactions energy: -604.983 where: short stacking energy: -263.698 Base-Backbone interact. energy: -0.669 local terms energy: -286.051938 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -64.908 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -79.673 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: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1037.685652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.685652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.485652 (E_RNA) where: Base-Base interactions energy: -623.993 where: short stacking energy: -262.463 Base-Backbone interact. energy: -0.320 local terms energy: -271.172503 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -46.925 tors. eta vs tors. theta energy: -68.976 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: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1003.376158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.376158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.976158 (E_RNA) where: Base-Base interactions energy: -591.902 where: short stacking energy: -249.827 Base-Backbone interact. energy: 1.876 local terms energy: -272.950005 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -61.326 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -77.890 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: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -985.734223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.734223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.334223 (E_RNA) where: Base-Base interactions energy: -595.060 where: short stacking energy: -248.012 Base-Backbone interact. energy: -0.580 local terms energy: -249.694677 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -73.328 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: 487 Temperature: 1.100000 Total energy: -908.603432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.603432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.403432 (E_RNA) where: Base-Base interactions energy: -517.988 where: short stacking energy: -200.600 Base-Backbone interact. energy: 0.664 local terms energy: -249.079504 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -58.449 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -57.108 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: 487 Temperature: 1.150000 Total energy: -904.384633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.384633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.184633 (E_RNA) where: Base-Base interactions energy: -521.306 where: short stacking energy: -221.876 Base-Backbone interact. energy: 0.960 local terms energy: -241.838635 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -63.583 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: 487 Temperature: 1.200000 Total energy: -845.785526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.785526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.185526 (E_RNA) where: Base-Base interactions energy: -460.454 where: short stacking energy: -190.883 Base-Backbone interact. energy: -0.789 local terms energy: -245.941568 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -58.928 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -59.375 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: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -868.679783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.679783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.679783 (E_RNA) where: Base-Base interactions energy: -493.790 where: short stacking energy: -204.670 Base-Backbone interact. energy: -0.313 local terms energy: -230.576881 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -56.057 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: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -796.697833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.697833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.697833 (E_RNA) where: Base-Base interactions energy: -436.389 where: short stacking energy: -186.571 Base-Backbone interact. energy: -1.337 local terms energy: -223.971561 where: bonds (distance) C4'-P energy: -57.087 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.495 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: 487 Temperature: 1.350000 Total energy: -785.207577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.207577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.407577 (E_RNA) where: Base-Base interactions energy: -442.488 where: short stacking energy: -193.420 Base-Backbone interact. energy: -0.547 local terms energy: -205.372427 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -53.957 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: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1040.087510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.087510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.087510 (E_RNA) where: Base-Base interactions energy: -615.554 where: short stacking energy: -259.730 Base-Backbone interact. energy: 0.432 local terms energy: -280.966319 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -63.841 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -73.779 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: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1032.647555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.647555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.447555 (E_RNA) where: Base-Base interactions energy: -611.873 where: short stacking energy: -256.506 Base-Backbone interact. energy: -0.952 local terms energy: -277.622648 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -68.762 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: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1004.950252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.950252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.750252 (E_RNA) where: Base-Base interactions energy: -586.947 where: short stacking energy: -250.524 Base-Backbone interact. energy: -1.792 local terms energy: -274.010995 where: bonds (distance) C4'-P energy: -56.998 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -68.721 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: 488 Temperature: 1.050000 Total energy: -997.607861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.607861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.007861 (E_RNA) where: Base-Base interactions energy: -579.224 where: short stacking energy: -236.794 Base-Backbone interact. energy: -1.797 local terms energy: -277.987392 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -56.097 flat angles C4'-P-C4' energy: -58.624 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -72.451 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: 488 Temperature: 1.100000 Total energy: -953.859763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.859763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.859763 (E_RNA) where: Base-Base interactions energy: -539.067 where: short stacking energy: -232.780 Base-Backbone interact. energy: -0.508 local terms energy: -270.284854 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -60.060 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -77.043 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: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -908.638980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.638980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.638980 (E_RNA) where: Base-Base interactions energy: -525.315 where: short stacking energy: -223.394 Base-Backbone interact. energy: -0.813 local terms energy: -238.510779 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -59.203 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: 488 Temperature: 1.200000 Total energy: -856.272178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.272178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.872178 (E_RNA) where: Base-Base interactions energy: -484.418 where: short stacking energy: -210.810 Base-Backbone interact. energy: -1.026 local terms energy: -230.428103 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -57.711 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: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -822.011265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.011265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.811265 (E_RNA) where: Base-Base interactions energy: -465.468 where: short stacking energy: -191.482 Base-Backbone interact. energy: -0.503 local terms energy: -213.839872 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -49.994 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: 488 Temperature: 1.300000 Total energy: -789.254397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.254397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.054397 (E_RNA) where: Base-Base interactions energy: -423.547 where: short stacking energy: -180.060 Base-Backbone interact. energy: 0.631 local terms energy: -224.138890 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -49.857 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: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -768.822582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.822582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.222582 (E_RNA) where: Base-Base interactions energy: -429.552 where: short stacking energy: -184.675 Base-Backbone interact. energy: 0.305 local terms energy: -200.974957 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -34.961 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: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1062.943980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.943980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.543980 (E_RNA) where: Base-Base interactions energy: -637.967 where: short stacking energy: -267.472 Base-Backbone interact. energy: 0.015 local terms energy: -284.592719 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -64.632 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -76.334 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: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1026.654164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.654164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.454164 (E_RNA) where: Base-Base interactions energy: -592.638 where: short stacking energy: -256.881 Base-Backbone interact. energy: -0.840 local terms energy: -290.976260 where: bonds (distance) C4'-P energy: -62.353 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -75.330 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: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -992.954715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.954715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.354715 (E_RNA) where: Base-Base interactions energy: -578.184 where: short stacking energy: -238.217 Base-Backbone interact. energy: -1.791 local terms energy: -274.380488 where: bonds (distance) C4'-P energy: -53.991 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -68.457 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: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -993.839392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.839392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.439392 (E_RNA) where: Base-Base interactions energy: -600.479 where: short stacking energy: -245.936 Base-Backbone interact. energy: 2.465 local terms energy: -255.425152 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -73.327 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: 489 Temperature: 1.100000 Total energy: -973.348710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.348710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.948710 (E_RNA) where: Base-Base interactions energy: -572.739 where: short stacking energy: -248.108 Base-Backbone interact. energy: -1.381 local terms energy: -258.828981 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -70.871 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: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -910.909341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.909341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.909341 (E_RNA) where: Base-Base interactions energy: -514.855 where: short stacking energy: -227.756 Base-Backbone interact. energy: -0.814 local terms energy: -260.240497 where: bonds (distance) C4'-P energy: -58.865 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -67.349 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: 489 Temperature: 1.200000 Total energy: -886.875447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.875447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.475447 (E_RNA) where: Base-Base interactions energy: -499.825 where: short stacking energy: -211.608 Base-Backbone interact. energy: -0.453 local terms energy: -246.196966 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -63.427 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: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -841.741418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.741418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.541418 (E_RNA) where: Base-Base interactions energy: -462.869 where: short stacking energy: -183.290 Base-Backbone interact. energy: -0.571 local terms energy: -236.101212 where: bonds (distance) C4'-P energy: -58.109 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -49.869 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: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -802.634065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.634065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.434065 (E_RNA) where: Base-Base interactions energy: -452.411 where: short stacking energy: -187.863 Base-Backbone interact. energy: -0.263 local terms energy: -207.759537 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -45.533 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: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -791.242488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.242488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.442488 (E_RNA) where: Base-Base interactions energy: -447.231 where: short stacking energy: -181.538 Base-Backbone interact. energy: -0.592 local terms energy: -206.619436 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -43.178 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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1054.960832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.960832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.960832 (E_RNA) where: Base-Base interactions energy: -626.060 where: short stacking energy: -260.433 Base-Backbone interact. energy: 0.128 local terms energy: -285.029613 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -79.405 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: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1031.621782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.621782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.421782 (E_RNA) where: Base-Base interactions energy: -615.740 where: short stacking energy: -257.992 Base-Backbone interact. energy: -1.168 local terms energy: -272.514295 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -81.010 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: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1017.676408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.676408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.676408 (E_RNA) where: Base-Base interactions energy: -604.189 where: short stacking energy: -258.214 Base-Backbone interact. energy: 1.064 local terms energy: -270.551988 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -74.396 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: 490 Temperature: 1.050000 Total energy: -969.731789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.731789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.531789 (E_RNA) where: Base-Base interactions energy: -569.920 where: short stacking energy: -243.125 Base-Backbone interact. energy: 0.086 local terms energy: -257.696913 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -73.470 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: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -988.893532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.893532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.293532 (E_RNA) where: Base-Base interactions energy: -602.038 where: short stacking energy: -252.596 Base-Backbone interact. energy: 0.101 local terms energy: -248.356488 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -74.654 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: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -891.723016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.723016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.523016 (E_RNA) where: Base-Base interactions energy: -505.334 where: short stacking energy: -215.897 Base-Backbone interact. energy: -0.170 local terms energy: -244.019105 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -69.972 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: 490 Temperature: 1.200000 Total energy: -856.682116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.682116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.682116 (E_RNA) where: Base-Base interactions energy: -478.776 where: short stacking energy: -207.544 Base-Backbone interact. energy: -0.476 local terms energy: -233.429728 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -44.838 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: -828.214533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.214533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.014533 (E_RNA) where: Base-Base interactions energy: -456.430 where: short stacking energy: -187.625 Base-Backbone interact. energy: -1.246 local terms energy: -228.338762 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -57.287 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: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -807.249050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.249050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.249050 (E_RNA) where: Base-Base interactions energy: -458.490 where: short stacking energy: -187.476 Base-Backbone interact. energy: 1.119 local terms energy: -205.878670 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -42.679 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: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -767.113531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.113531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.913531 (E_RNA) where: Base-Base interactions energy: -433.703 where: short stacking energy: -186.592 Base-Backbone interact. energy: 0.304 local terms energy: -191.514033 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -46.323 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: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1063.044915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.044915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.044915 (E_RNA) where: Base-Base interactions energy: -623.207 where: short stacking energy: -260.065 Base-Backbone interact. energy: 0.053 local terms energy: -295.890643 where: bonds (distance) C4'-P energy: -57.113 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -75.733 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: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1031.860933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.860933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.660933 (E_RNA) where: Base-Base interactions energy: -611.457 where: short stacking energy: -254.885 Base-Backbone interact. energy: -1.280 local terms energy: -276.923081 where: bonds (distance) C4'-P energy: -52.417 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -42.312 tors. eta vs tors. theta energy: -78.484 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: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1031.367155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.367155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.967155 (E_RNA) where: Base-Base interactions energy: -617.664 where: short stacking energy: -250.978 Base-Backbone interact. energy: 1.225 local terms energy: -274.528502 where: bonds (distance) C4'-P energy: -59.576 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -73.724 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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -958.377140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.377140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.977140 (E_RNA) where: Base-Base interactions energy: -552.141 where: short stacking energy: -227.179 Base-Backbone interact. energy: -0.784 local terms energy: -265.052358 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -58.797 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -67.165 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: 491 Temperature: 1.100000 Total energy: -975.845860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.845860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.645860 (E_RNA) where: Base-Base interactions energy: -572.053 where: short stacking energy: -248.855 Base-Backbone interact. energy: -0.340 local terms energy: -261.253015 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -54.651 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -70.903 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: 491 Temperature: 1.150000 Total energy: -885.426818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.426818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.626818 (E_RNA) where: Base-Base interactions energy: -506.263 where: short stacking energy: -211.947 Base-Backbone interact. energy: -0.072 local terms energy: -242.291363 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -68.845 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: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -906.533908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.533908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.533908 (E_RNA) where: Base-Base interactions energy: -522.443 where: short stacking energy: -225.739 Base-Backbone interact. energy: 0.620 local terms energy: -240.710843 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -60.957 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: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -811.761699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.761699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.161699 (E_RNA) where: Base-Base interactions energy: -443.785 where: short stacking energy: -201.658 Base-Backbone interact. energy: -0.161 local terms energy: -229.216030 where: bonds (distance) C4'-P energy: -53.748 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -49.756 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: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -815.737921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.737921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.537921 (E_RNA) where: Base-Base interactions energy: -443.741 where: short stacking energy: -179.715 Base-Backbone interact. energy: 0.625 local terms energy: -230.421707 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -54.991 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: 491 Temperature: 1.350000 Total energy: -780.085774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.085774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.685774 (E_RNA) where: Base-Base interactions energy: -412.732 where: short stacking energy: -160.699 Base-Backbone interact. energy: 1.346 local terms energy: -228.299720 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -37.763 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: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1060.603585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.603585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.403585 (E_RNA) where: Base-Base interactions energy: -648.720 where: short stacking energy: -269.989 Base-Backbone interact. energy: -0.926 local terms energy: -268.758117 where: bonds (distance) C4'-P energy: -53.986 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -77.372 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: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1022.858563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.858563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.858563 (E_RNA) where: Base-Base interactions energy: -617.244 where: short stacking energy: -247.156 Base-Backbone interact. energy: -0.674 local terms energy: -260.940382 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -68.664 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: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -993.093477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.093477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.893477 (E_RNA) where: Base-Base interactions energy: -593.872 where: short stacking energy: -240.046 Base-Backbone interact. energy: -0.200 local terms energy: -256.821932 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -76.770 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: 492 Temperature: 1.050000 Total energy: -943.814615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.814615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.814615 (E_RNA) where: Base-Base interactions energy: -545.308 where: short stacking energy: -223.609 Base-Backbone interact. energy: 1.199 local terms energy: -255.705730 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -64.025 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: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -959.166774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.166774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.766774 (E_RNA) where: Base-Base interactions energy: -553.810 where: short stacking energy: -230.134 Base-Backbone interact. energy: -0.697 local terms energy: -264.260337 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -60.148 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -67.448 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: 492 Temperature: 1.150000 Total energy: -913.688804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.688804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.488804 (E_RNA) where: Base-Base interactions energy: -529.396 where: short stacking energy: -222.508 Base-Backbone interact. energy: -1.557 local terms energy: -240.536006 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -58.930 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: 492 Temperature: 1.200000 Total energy: -891.958910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.958910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.558910 (E_RNA) where: Base-Base interactions energy: -517.953 where: short stacking energy: -218.750 Base-Backbone interact. energy: -0.048 local terms energy: -233.557919 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -70.813 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: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -848.373297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.373297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.773297 (E_RNA) where: Base-Base interactions energy: -484.276 where: short stacking energy: -195.411 Base-Backbone interact. energy: -0.626 local terms energy: -224.870795 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -49.045 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: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -823.483646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.483646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.483646 (E_RNA) where: Base-Base interactions energy: -467.084 where: short stacking energy: -189.841 Base-Backbone interact. energy: 2.081 local terms energy: -214.481290 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -60.364 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: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -768.497315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.497315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.297315 (E_RNA) where: Base-Base interactions energy: -430.479 where: short stacking energy: -171.579 Base-Backbone interact. energy: -0.295 local terms energy: -195.523897 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -39.734 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: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1068.074697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.074697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.874697 (E_RNA) where: Base-Base interactions energy: -625.698 where: short stacking energy: -260.866 Base-Backbone interact. energy: 1.072 local terms energy: -301.248998 where: bonds (distance) C4'-P energy: -56.289 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -60.087 flat angles P-C4'-P energy: -48.658 tors. eta vs tors. theta energy: -80.746 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: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1037.095548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.095548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.895548 (E_RNA) where: Base-Base interactions energy: -612.063 where: short stacking energy: -259.619 Base-Backbone interact. energy: -0.820 local terms energy: -282.012788 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -59.924 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -72.437 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: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -992.912397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.912397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.712397 (E_RNA) where: Base-Base interactions energy: -578.860 where: short stacking energy: -242.186 Base-Backbone interact. energy: 0.255 local terms energy: -272.107874 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -71.551 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: 493 Temperature: 1.050000 Total energy: -953.466183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.466183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.866183 (E_RNA) where: Base-Base interactions energy: -561.696 where: short stacking energy: -223.838 Base-Backbone interact. energy: -1.000 local terms energy: -252.170234 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -62.415 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: 493 Temperature: 1.100000 Total energy: -951.233958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.233958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.033958 (E_RNA) where: Base-Base interactions energy: -547.112 where: short stacking energy: -225.932 Base-Backbone interact. energy: -0.690 local terms energy: -261.231308 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -67.537 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: 493 Temperature: 1.150000 Total energy: -896.427385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.427385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.227385 (E_RNA) where: Base-Base interactions energy: -512.462 where: short stacking energy: -217.256 Base-Backbone interact. energy: 1.827 local terms energy: -243.592282 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -60.128 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: 493 Temperature: 1.200000 Total energy: -874.554019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.554019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.154019 (E_RNA) where: Base-Base interactions energy: -483.950 where: short stacking energy: -191.629 Base-Backbone interact. energy: -0.122 local terms energy: -250.082051 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -57.303 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -62.771 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: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -845.592310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.592310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.192310 (E_RNA) where: Base-Base interactions energy: -479.336 where: short stacking energy: -204.231 Base-Backbone interact. energy: 2.475 local terms energy: -228.331590 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -53.642 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: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -778.401993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.401993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.801993 (E_RNA) where: Base-Base interactions energy: -430.795 where: short stacking energy: -164.412 Base-Backbone interact. energy: -1.424 local terms energy: -207.582919 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -45.358 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: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -744.933236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.933236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.133236 (E_RNA) where: Base-Base interactions energy: -411.339 where: short stacking energy: -173.045 Base-Backbone interact. energy: 0.570 local terms energy: -197.363956 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -43.498 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: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1057.881766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.881766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.881766 (E_RNA) where: Base-Base interactions energy: -620.141 where: short stacking energy: -270.260 Base-Backbone interact. energy: -0.586 local terms energy: -293.154604 where: bonds (distance) C4'-P energy: -60.016 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -78.905 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: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1041.981854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.981854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.581854 (E_RNA) where: Base-Base interactions energy: -629.420 where: short stacking energy: -266.522 Base-Backbone interact. energy: -0.535 local terms energy: -271.626556 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -79.835 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: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -996.579523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.579523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.579523 (E_RNA) where: Base-Base interactions energy: -578.046 where: short stacking energy: -242.986 Base-Backbone interact. energy: -0.715 local terms energy: -273.819053 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -46.202 tors. eta vs tors. theta energy: -69.883 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: 494 Temperature: 1.050000 Total energy: -963.674793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.674793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.474793 (E_RNA) where: Base-Base interactions energy: -572.105 where: short stacking energy: -246.830 Base-Backbone interact. energy: -0.391 local terms energy: -248.978629 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -56.033 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -66.568 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: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -982.052242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.052242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.652242 (E_RNA) where: Base-Base interactions energy: -579.652 where: short stacking energy: -246.607 Base-Backbone interact. energy: -0.296 local terms energy: -261.703834 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -78.024 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: 494 Temperature: 1.150000 Total energy: -859.369718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.369718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.169718 (E_RNA) where: Base-Base interactions energy: -477.687 where: short stacking energy: -190.415 Base-Backbone interact. energy: -1.330 local terms energy: -238.152924 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -59.660 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -53.269 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: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -867.656052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.656052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.256052 (E_RNA) where: Base-Base interactions energy: -497.295 where: short stacking energy: -197.658 Base-Backbone interact. energy: -0.143 local terms energy: -229.818187 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.292 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: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -841.740441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.740441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.540441 (E_RNA) where: Base-Base interactions energy: -464.600 where: short stacking energy: -194.923 Base-Backbone interact. energy: -0.190 local terms energy: -234.750124 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -52.604 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: 494 Temperature: 1.300000 Total energy: -776.579106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.579106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.179106 (E_RNA) where: Base-Base interactions energy: -439.099 where: short stacking energy: -179.987 Base-Backbone interact. energy: -0.432 local terms energy: -196.647636 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -49.191 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: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -737.791468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.791468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.991468 (E_RNA) where: Base-Base interactions energy: -397.381 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.569 local terms energy: -203.040574 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -38.222 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: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1041.936601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.936601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.936601 (E_RNA) where: Base-Base interactions energy: -605.734 where: short stacking energy: -256.627 Base-Backbone interact. energy: -0.811 local terms energy: -291.392460 where: bonds (distance) C4'-P energy: -56.398 bonds (distance) P-C4' energy: -55.118 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -76.394 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: 495 Temperature: 0.950000 Total energy: -1042.505291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.505291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.105291 (E_RNA) where: Base-Base interactions energy: -629.455 where: short stacking energy: -262.803 Base-Backbone interact. energy: 0.142 local terms energy: -272.792213 where: bonds (distance) C4'-P energy: -55.893 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -76.849 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: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -971.962890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.962890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.762890 (E_RNA) where: Base-Base interactions energy: -564.639 where: short stacking energy: -248.151 Base-Backbone interact. energy: -0.704 local terms energy: -264.419887 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -59.141 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -69.821 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: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -953.979856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.979856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.779856 (E_RNA) where: Base-Base interactions energy: -548.987 where: short stacking energy: -246.647 Base-Backbone interact. energy: -0.535 local terms energy: -262.257489 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -47.342 tors. eta vs tors. theta energy: -63.991 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: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -958.201724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.201724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.201724 (E_RNA) where: Base-Base interactions energy: -546.367 where: short stacking energy: -220.619 Base-Backbone interact. energy: -0.503 local terms energy: -267.331542 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -69.756 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: 495 Temperature: 1.150000 Total energy: -946.414914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.414914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.014914 (E_RNA) where: Base-Base interactions energy: -534.309 where: short stacking energy: -226.212 Base-Backbone interact. energy: 0.365 local terms energy: -272.071390 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -68.530 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: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -885.136418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.136418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.536418 (E_RNA) where: Base-Base interactions energy: -507.005 where: short stacking energy: -217.945 Base-Backbone interact. energy: -1.053 local terms energy: -238.478498 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -68.183 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -829.928827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.928827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.728827 (E_RNA) where: Base-Base interactions energy: -456.045 where: short stacking energy: -185.387 Base-Backbone interact. energy: -1.163 local terms energy: -230.520653 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -57.295 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -42.174 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: 495 Temperature: 1.300000 Total energy: -797.608151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.608151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.408151 (E_RNA) where: Base-Base interactions energy: -439.204 where: short stacking energy: -177.626 Base-Backbone interact. energy: 4.169 local terms energy: -220.372519 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -45.716 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: 495 Temperature: 1.350000 Total energy: -756.063750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.063750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.263750 (E_RNA) where: Base-Base interactions energy: -419.842 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.546 local terms energy: -198.875722 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -38.987 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: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1062.283616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.283616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.283616 (E_RNA) where: Base-Base interactions energy: -640.826 where: short stacking energy: -260.448 Base-Backbone interact. energy: -0.406 local terms energy: -277.051851 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -78.922 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: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1038.448130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.448130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.848130 (E_RNA) where: Base-Base interactions energy: -603.617 where: short stacking energy: -254.969 Base-Backbone interact. energy: -0.939 local terms energy: -295.292792 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -62.095 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -77.946 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: 496 Temperature: 1.000000 Total energy: -985.304722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.304722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.904722 (E_RNA) where: Base-Base interactions energy: -593.515 where: short stacking energy: -252.639 Base-Backbone interact. energy: -1.385 local terms energy: -250.004998 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -67.918 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: 496 Temperature: 1.050000 Total energy: -952.753690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.753690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.553690 (E_RNA) where: Base-Base interactions energy: -560.968 where: short stacking energy: -223.900 Base-Backbone interact. energy: -0.848 local terms energy: -248.737792 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -58.340 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -60.969 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: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -981.181779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.181779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.781779 (E_RNA) where: Base-Base interactions energy: -596.089 where: short stacking energy: -255.793 Base-Backbone interact. energy: -0.609 local terms energy: -244.083640 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -67.873 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: 496 Temperature: 1.150000 Total energy: -894.971664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.971664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.971664 (E_RNA) where: Base-Base interactions energy: -497.499 where: short stacking energy: -210.004 Base-Backbone interact. energy: -1.119 local terms energy: -252.353228 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -55.580 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -56.715 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: 496 Temperature: 1.200000 Total energy: -917.286994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.286994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.886994 (E_RNA) where: Base-Base interactions energy: -531.092 where: short stacking energy: -224.627 Base-Backbone interact. energy: -0.452 local terms energy: -245.342718 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -64.485 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: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -803.308946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.308946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.108946 (E_RNA) where: Base-Base interactions energy: -458.802 where: short stacking energy: -185.562 Base-Backbone interact. energy: 0.224 local terms energy: -202.531249 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -48.613 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: 496 Temperature: 1.300000 Total energy: -821.576989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.576989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.576989 (E_RNA) where: Base-Base interactions energy: -466.485 where: short stacking energy: -187.728 Base-Backbone interact. energy: 5.530 local terms energy: -216.622107 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -59.527 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: 496 Temperature: 1.350000 Total energy: -758.998492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.998492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.798492 (E_RNA) where: Base-Base interactions energy: -424.658 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.326 local terms energy: -191.814181 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -49.281 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: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1053.351306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.351306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.951306 (E_RNA) where: Base-Base interactions energy: -622.986 where: short stacking energy: -263.932 Base-Backbone interact. energy: -0.309 local terms energy: -289.656332 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -60.935 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -78.671 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: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1048.582890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.582890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.382890 (E_RNA) where: Base-Base interactions energy: -601.720 where: short stacking energy: -250.787 Base-Backbone interact. energy: -0.316 local terms energy: -304.346416 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -65.016 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -49.324 tors. eta vs tors. theta energy: -79.244 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: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1011.627091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.627091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.627091 (E_RNA) where: Base-Base interactions energy: -592.076 where: short stacking energy: -257.167 Base-Backbone interact. energy: -1.272 local terms energy: -274.279859 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -76.551 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: 497 Temperature: 1.050000 Total energy: -993.269633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.269633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.269633 (E_RNA) where: Base-Base interactions energy: -572.814 where: short stacking energy: -258.370 Base-Backbone interact. energy: 0.035 local terms energy: -276.490946 where: bonds (distance) C4'-P energy: -53.428 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -46.137 tors. eta vs tors. theta energy: -79.138 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: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -924.633212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.633212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.233212 (E_RNA) where: Base-Base interactions energy: -534.247 where: short stacking energy: -213.415 Base-Backbone interact. energy: 0.474 local terms energy: -250.460402 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -67.482 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: 497 Temperature: 1.150000 Total energy: -890.196617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.196617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.796617 (E_RNA) where: Base-Base interactions energy: -509.410 where: short stacking energy: -210.102 Base-Backbone interact. energy: -0.292 local terms energy: -240.095191 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -55.352 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: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -870.313391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.313391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.913391 (E_RNA) where: Base-Base interactions energy: -488.518 where: short stacking energy: -203.640 Base-Backbone interact. energy: -1.516 local terms energy: -239.879818 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -63.067 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: 497 Temperature: 1.250000 Total energy: -832.793861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.793861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.193861 (E_RNA) where: Base-Base interactions energy: -459.090 where: short stacking energy: -193.195 Base-Backbone interact. energy: -0.496 local terms energy: -234.608669 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -51.837 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: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -778.261474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.261474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.261474 (E_RNA) where: Base-Base interactions energy: -426.447 where: short stacking energy: -170.962 Base-Backbone interact. energy: -1.557 local terms energy: -206.256701 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -39.873 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: 497 Temperature: 1.350000 Total energy: -777.168294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.168294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.768294 (E_RNA) where: Base-Base interactions energy: -431.737 where: short stacking energy: -178.587 Base-Backbone interact. energy: -1.921 local terms energy: -203.110573 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -44.645 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: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1056.469174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.469174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.269174 (E_RNA) where: Base-Base interactions energy: -630.101 where: short stacking energy: -266.056 Base-Backbone interact. energy: -1.570 local terms energy: -282.598037 where: bonds (distance) C4'-P energy: -58.082 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -66.225 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -73.917 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: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1058.009076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.009076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.809076 (E_RNA) where: Base-Base interactions energy: -623.309 where: short stacking energy: -282.205 Base-Backbone interact. energy: -0.918 local terms energy: -291.582757 where: bonds (distance) C4'-P energy: -54.892 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -64.131 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -79.128 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: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1025.196523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.196523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.196523 (E_RNA) where: Base-Base interactions energy: -606.999 where: short stacking energy: -257.489 Base-Backbone interact. energy: -0.254 local terms energy: -273.943554 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -55.830 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -80.715 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: 498 Temperature: 1.050000 Total energy: -976.599825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.599825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.599825 (E_RNA) where: Base-Base interactions energy: -565.808 where: short stacking energy: -247.608 Base-Backbone interact. energy: -1.290 local terms energy: -265.501833 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -57.261 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -72.947 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: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -931.827246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.827246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.427246 (E_RNA) where: Base-Base interactions energy: -542.782 where: short stacking energy: -214.070 Base-Backbone interact. energy: -1.126 local terms energy: -247.519003 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -63.310 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: 498 Temperature: 1.150000 Total energy: -896.594854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.594854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.394854 (E_RNA) where: Base-Base interactions energy: -529.836 where: short stacking energy: -214.865 Base-Backbone interact. energy: 1.893 local terms energy: -226.451829 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -49.280 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: 498 Temperature: 1.200000 Total energy: -861.956696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.956696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.556696 (E_RNA) where: Base-Base interactions energy: -484.971 where: short stacking energy: -202.834 Base-Backbone interact. energy: -1.583 local terms energy: -235.002360 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -61.646 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -51.603 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: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -829.750829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.750829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.550829 (E_RNA) where: Base-Base interactions energy: -455.067 where: short stacking energy: -182.191 Base-Backbone interact. energy: 0.089 local terms energy: -232.572422 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -55.910 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -47.234 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: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -812.791509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.791509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.791509 (E_RNA) where: Base-Base interactions energy: -438.203 where: short stacking energy: -177.901 Base-Backbone interact. energy: 0.978 local terms energy: -231.566589 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -54.719 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -52.893 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: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -773.598945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.598945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.798945 (E_RNA) where: Base-Base interactions energy: -440.671 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.613 local terms energy: -195.515000 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -38.452 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: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1033.967498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.967498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.967498 (E_RNA) where: Base-Base interactions energy: -592.290 where: short stacking energy: -247.959 Base-Backbone interact. energy: -2.844 local terms energy: -294.833431 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -66.256 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -74.376 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: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1066.328840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.328840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.128840 (E_RNA) where: Base-Base interactions energy: -633.424 where: short stacking energy: -280.917 Base-Backbone interact. energy: -0.349 local terms energy: -290.355345 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -62.309 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -83.640 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: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1013.483823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.483823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.883823 (E_RNA) where: Base-Base interactions energy: -601.112 where: short stacking energy: -265.801 Base-Backbone interact. energy: -1.433 local terms energy: -272.338757 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -83.100 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: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -958.856245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.856245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.456245 (E_RNA) where: Base-Base interactions energy: -548.288 where: short stacking energy: -233.405 Base-Backbone interact. energy: -0.629 local terms energy: -269.539697 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -68.278 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: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -930.981957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.981957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.581957 (E_RNA) where: Base-Base interactions energy: -531.205 where: short stacking energy: -226.414 Base-Backbone interact. energy: -1.391 local terms energy: -257.986103 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -60.309 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -63.945 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: 499 Temperature: 1.150000 Total energy: -887.499387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.499387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.499387 (E_RNA) where: Base-Base interactions energy: -519.560 where: short stacking energy: -212.966 Base-Backbone interact. energy: -0.324 local terms energy: -223.615340 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -57.609 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: 499 Temperature: 1.200000 Total energy: -876.866267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.866267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.866267 (E_RNA) where: Base-Base interactions energy: -491.537 where: short stacking energy: -204.114 Base-Backbone interact. energy: 5.082 local terms energy: -246.410941 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -59.440 flat angles P-C4'-P energy: -42.647 tors. eta vs tors. theta energy: -48.245 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: 499 Temperature: 1.250000 Total energy: -874.725605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.725605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.525605 (E_RNA) where: Base-Base interactions energy: -505.472 where: short stacking energy: -209.606 Base-Backbone interact. energy: 1.358 local terms energy: -228.410905 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -56.629 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: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -804.852536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.852536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.452536 (E_RNA) where: Base-Base interactions energy: -457.324 where: short stacking energy: -193.291 Base-Backbone interact. energy: 0.011 local terms energy: -207.139540 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -40.930 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: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -743.415608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.415608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.215608 (E_RNA) where: Base-Base interactions energy: -419.739 where: short stacking energy: -155.274 Base-Backbone interact. energy: 1.701 local terms energy: -192.178177 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -26.124 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: 500 Temperature: 0.900000 Total energy: -1084.261475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.261475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.061475 (E_RNA) where: Base-Base interactions energy: -658.222 where: short stacking energy: -277.967 Base-Backbone interact. energy: -0.216 local terms energy: -283.623391 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -67.516 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -81.259 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: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1048.921885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.921885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.921885 (E_RNA) where: Base-Base interactions energy: -629.714 where: short stacking energy: -261.829 Base-Backbone interact. energy: 0.401 local terms energy: -275.608358 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -73.396 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: 500 Temperature: 1.000000 Total energy: -1004.202577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.202577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.602577 (E_RNA) where: Base-Base interactions energy: -600.072 where: short stacking energy: -260.746 Base-Backbone interact. energy: 0.526 local terms energy: -266.056305 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -74.110 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: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -970.863339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.863339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.663339 (E_RNA) where: Base-Base interactions energy: -554.358 where: short stacking energy: -248.834 Base-Backbone interact. energy: -1.067 local terms energy: -273.238015 where: bonds (distance) C4'-P energy: -60.683 bonds (distance) P-C4' energy: -57.694 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -71.409 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: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -922.570979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.570979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.570979 (E_RNA) where: Base-Base interactions energy: -525.338 where: short stacking energy: -232.039 Base-Backbone interact. energy: 1.990 local terms energy: -255.222830 where: bonds (distance) C4'-P energy: -60.697 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -58.668 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: 500 Temperature: 1.150000 Total energy: -873.050706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.050706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.850706 (E_RNA) where: Base-Base interactions energy: -490.487 where: short stacking energy: -202.497 Base-Backbone interact. energy: 4.559 local terms energy: -244.923012 where: bonds (distance) C4'-P energy: -62.408 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -60.909 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: 500 Temperature: 1.200000 Total energy: -880.993725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.993725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.993725 (E_RNA) where: Base-Base interactions energy: -507.831 where: short stacking energy: -222.258 Base-Backbone interact. energy: -0.339 local terms energy: -228.823142 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -57.953 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: 500 Temperature: 1.250000 Total energy: -839.134009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.134009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.534009 (E_RNA) where: Base-Base interactions energy: -485.197 where: short stacking energy: -198.258 Base-Backbone interact. energy: -0.310 local terms energy: -215.027734 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -53.470 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: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -797.963695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.963695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.563695 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -176.375 Base-Backbone interact. energy: -0.342 local terms energy: -230.511990 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -49.989 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: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -743.920639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.920639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.520639 (E_RNA) where: Base-Base interactions energy: -410.049 where: short stacking energy: -152.355 Base-Backbone interact. energy: -1.747 local terms energy: -200.724445 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -36.492 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: 501 Temperature: 0.900000 Total energy: -1063.324073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.324073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.324073 (E_RNA) where: Base-Base interactions energy: -626.564 where: short stacking energy: -263.232 Base-Backbone interact. energy: -0.420 local terms energy: -292.340588 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -79.217 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: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1018.687138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.687138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.087138 (E_RNA) where: Base-Base interactions energy: -598.681 where: short stacking energy: -261.567 Base-Backbone interact. energy: 0.352 local terms energy: -281.757651 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -62.435 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -72.617 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: 501 Temperature: 1.000000 Total energy: -1016.355757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.355757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.155757 (E_RNA) where: Base-Base interactions energy: -604.984 where: short stacking energy: -251.942 Base-Backbone interact. energy: -0.966 local terms energy: -268.204986 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -55.648 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -70.838 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: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -962.391102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.391102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.191101 (E_RNA) where: Base-Base interactions energy: -560.801 where: short stacking energy: -230.625 Base-Backbone interact. energy: -1.150 local terms energy: -258.240119 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -59.010 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -66.061 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: 501 Temperature: 1.100000 Total energy: -959.943742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.943742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.343742 (E_RNA) where: Base-Base interactions energy: -573.134 where: short stacking energy: -241.338 Base-Backbone interact. energy: 1.972 local terms energy: -250.181975 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -66.743 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: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -903.501955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.501955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.301955 (E_RNA) where: Base-Base interactions energy: -512.180 where: short stacking energy: -225.991 Base-Backbone interact. energy: 3.278 local terms energy: -252.399830 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -59.802 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -60.115 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: 501 Temperature: 1.200000 Total energy: -890.571124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.571124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.371124 (E_RNA) where: Base-Base interactions energy: -501.460 where: short stacking energy: -205.136 Base-Backbone interact. energy: 0.236 local terms energy: -247.146347 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -55.887 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: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -822.540905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.540905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.340905 (E_RNA) where: Base-Base interactions energy: -476.602 where: short stacking energy: -193.114 Base-Backbone interact. energy: 0.852 local terms energy: -204.591640 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -48.603 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: 501 Temperature: 1.300000 Total energy: -794.721298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.721298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.521298 (E_RNA) where: Base-Base interactions energy: -437.446 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.984 local terms energy: -214.091014 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -45.789 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: 501 Temperature: 1.350000 Total energy: -747.557671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.557671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.557671 (E_RNA) where: Base-Base interactions energy: -400.459 where: short stacking energy: -162.887 Base-Backbone interact. energy: -2.892 local terms energy: -200.206587 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -35.613 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 40176041 moves confirmed later: 43844166 all moves confirmed: 84020207 percent of confirmed moves: 10.502526 current total energy: -1000.064074 recalc. total energy: -1000.064074 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 46396836 moves confirmed later: 52134444 all moves confirmed: 98531280 percent of confirmed moves: 12.316410 current total energy: -950.894586 recalc. total energy: -950.894586 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 44982826 moves confirmed later: 50301059 all moves confirmed: 95283885 percent of confirmed moves: 11.910486 current total energy: -914.744165 recalc. total energy: -914.744165 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 52454593 moves confirmed later: 60604459 all moves confirmed: 113059052 percent of confirmed moves: 14.132381 current total energy: -902.250620 recalc. total energy: -902.250620 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 46400457 moves confirmed later: 52329981 all moves confirmed: 98730438 percent of confirmed moves: 12.341305 current total energy: -851.665463 recalc. total energy: -851.665463 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 52598370 moves confirmed later: 60827616 all moves confirmed: 113425986 percent of confirmed moves: 14.178248 current total energy: -801.504611 recalc. total energy: -801.504611 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 52311031 moves confirmed later: 60471971 all moves confirmed: 112783002 percent of confirmed moves: 14.097875 current total energy: -771.708125 recalc. total energy: -771.708125 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 47633337 moves confirmed later: 53923405 all moves confirmed: 101556742 percent of confirmed moves: 12.694593 current total energy: -700.841477 recalc. total energy: -700.841477 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 51459478 moves confirmed later: 59064104 all moves confirmed: 110523582 percent of confirmed moves: 13.815448 current total energy: -711.496118 recalc. total energy: -711.496118 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 49553213 moves confirmed later: 56661252 all moves confirmed: 106214465 percent of confirmed moves: 13.276808 current total energy: -677.290418 recalc. total energy: -677.290418 out arg RESULTS//1/vhl_nu2-f61b1efa_01 Time of doing 8000000 iterations: 9591.300 seconds