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_nu2-3faf9a6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-3faf9a6e/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_nu2-3faf9a6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-3faf9a6e/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_nu2-3faf9a6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-3faf9a6e/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_nu2-3faf9a6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-3faf9a6e/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_nu2-3faf9a6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-3faf9a6e/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_nu2-3faf9a6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-3faf9a6e/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_nu2-3faf9a6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-3faf9a6e/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_nu2-3faf9a6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-3faf9a6e/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_nu2-3faf9a6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-3faf9a6e/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_nu2-3faf9a6e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu2-3faf9a6e/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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -617.119879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.119879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.719879 (E_RNA) where: Base-Base interactions energy: -346.496 where: short stacking energy: -228.396 Base-Backbone interact. energy: 0.310 local terms energy: -256.534083 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -58.404 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -61.241 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -521.961003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.961003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.761003 (E_RNA) where: Base-Base interactions energy: -287.781 where: short stacking energy: -178.937 Base-Backbone interact. energy: -0.823 local terms energy: -226.156793 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -433.164421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.164421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.764421 (E_RNA) where: Base-Base interactions energy: -191.544 where: short stacking energy: -107.950 Base-Backbone interact. energy: -0.715 local terms energy: -190.505612 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -4.576 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -424.907707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.907707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.907707 (E_RNA) where: Base-Base interactions energy: -217.316 where: short stacking energy: -121.043 Base-Backbone interact. energy: -0.804 local terms energy: -143.788178 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -3.793 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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -646.866260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.866260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.066260 (E_RNA) where: Base-Base interactions energy: -375.136 where: short stacking energy: -187.916 Base-Backbone interact. energy: -0.262 local terms energy: -233.668196 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -38.825 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: 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -537.931542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.931542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.731542 (E_RNA) where: Base-Base interactions energy: -287.447 where: short stacking energy: -175.265 Base-Backbone interact. energy: -2.057 local terms energy: -241.227802 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -491.846623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.846623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.846623 (E_RNA) where: Base-Base interactions energy: -245.410 where: short stacking energy: -100.969 Base-Backbone interact. energy: -0.467 local terms energy: -182.969077 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -453.921194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.921194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.721194 (E_RNA) where: Base-Base interactions energy: -222.944 where: short stacking energy: -94.194 Base-Backbone interact. energy: -0.054 local terms energy: -160.723335 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -392.499083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.499083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.099083 (E_RNA) where: Base-Base interactions energy: -177.478 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.661 local terms energy: -181.959873 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -12.542 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -627.573907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.573907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.773907 (E_RNA) where: Base-Base interactions energy: -356.692 where: short stacking energy: -171.661 Base-Backbone interact. energy: 0.249 local terms energy: -233.330853 where: bonds (distance) C4'-P energy: -55.421 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -33.622 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: 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -544.402434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.402434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.202434 (E_RNA) where: Base-Base interactions energy: -284.405 where: short stacking energy: -182.238 Base-Backbone interact. energy: -2.108 local terms energy: -250.689001 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -573.371727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.371727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.171727 (E_RNA) where: Base-Base interactions energy: -302.202 where: short stacking energy: -140.030 Base-Backbone interact. energy: -1.383 local terms energy: -208.586079 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -58.561 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -501.584083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.584083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.984083 (E_RNA) where: Base-Base interactions energy: -258.749 where: short stacking energy: -107.596 Base-Backbone interact. energy: -2.306 local terms energy: -164.929360 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -10.599 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -328.433299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.433299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.033299 (E_RNA) where: Base-Base interactions energy: -140.135 where: short stacking energy: -89.051 Base-Backbone interact. energy: -0.485 local terms energy: -155.412898 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -622.449398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.449398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.049398 (E_RNA) where: Base-Base interactions energy: -349.251 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.514 local terms energy: -231.284496 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -60.202 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -37.856 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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -652.483053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.483053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.483053 (E_RNA) where: Base-Base interactions energy: -376.560 where: short stacking energy: -181.222 Base-Backbone interact. energy: -0.415 local terms energy: -212.508399 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -487.946429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.946429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.546429 (E_RNA) where: Base-Base interactions energy: -261.621 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.752 local terms energy: -211.173474 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -598.710823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.710823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.910823 (E_RNA) where: Base-Base interactions energy: -307.987 where: short stacking energy: -158.071 Base-Backbone interact. energy: 0.276 local terms energy: -217.200400 where: bonds (distance) C4'-P energy: -56.440 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -29.287 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: 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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -335.124869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.124869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.924869 (E_RNA) where: Base-Base interactions energy: -141.909 where: short stacking energy: -64.721 Base-Backbone interact. energy: -0.532 local terms energy: -140.483541 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: 4.916 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -706.948749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.948749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.548749 (E_RNA) where: Base-Base interactions energy: -395.713 where: short stacking energy: -193.336 Base-Backbone interact. energy: -0.643 local terms energy: -251.192796 where: bonds (distance) C4'-P energy: -57.935 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -52.574 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: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -595.936425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.936425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.536425 (E_RNA) where: Base-Base interactions energy: -349.967 where: short stacking energy: -147.126 Base-Backbone interact. energy: -1.610 local terms energy: -202.959514 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -23.498 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: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -690.084856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.084856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.084856 (E_RNA) where: Base-Base interactions energy: -388.724 where: short stacking energy: -165.981 Base-Backbone interact. energy: -1.428 local terms energy: -200.932701 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -27.381 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: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -432.478821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.478821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.078821 (E_RNA) where: Base-Base interactions energy: -238.992 where: short stacking energy: -117.886 Base-Backbone interact. energy: -0.599 local terms energy: -178.488130 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -434.561223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.561223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.361223 (E_RNA) where: Base-Base interactions energy: -197.250 where: short stacking energy: -84.158 Base-Backbone interact. energy: -3.046 local terms energy: -164.064923 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -4.049 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: 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: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -738.419134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.419134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.419134 (E_RNA) where: Base-Base interactions energy: -421.914 where: short stacking energy: -193.088 Base-Backbone interact. energy: -1.146 local terms energy: -252.359729 where: bonds (distance) C4'-P energy: -54.517 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -57.618 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: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -714.565472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.565472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.365472 (E_RNA) where: Base-Base interactions energy: -415.902 where: short stacking energy: -191.164 Base-Backbone interact. energy: -0.960 local terms energy: -236.503985 where: bonds (distance) C4'-P energy: -55.800 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -44.267 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: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -694.403947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.403947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.403947 (E_RNA) where: Base-Base interactions energy: -375.100 where: short stacking energy: -172.435 Base-Backbone interact. energy: 0.822 local terms energy: -221.126301 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -42.078 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: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -623.471338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.471338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.271338 (E_RNA) where: Base-Base interactions energy: -367.516 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.722 local terms energy: -212.032440 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -27.592 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: 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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -397.220064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.220064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.020064 (E_RNA) where: Base-Base interactions energy: -178.640 where: short stacking energy: -113.921 Base-Backbone interact. energy: -0.382 local terms energy: -183.998362 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -457.324664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.324664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.924664 (E_RNA) where: Base-Base interactions energy: -229.896 where: short stacking energy: -106.257 Base-Backbone interact. energy: -0.688 local terms energy: -158.340740 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -3.679 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: 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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -810.786834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.786834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.586834 (E_RNA) where: Base-Base interactions energy: -479.279 where: short stacking energy: -233.640 Base-Backbone interact. energy: -1.769 local terms energy: -250.538552 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -61.847 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: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -718.398542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.398542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.198542 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -196.454 Base-Backbone interact. energy: -3.164 local terms energy: -235.352011 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -46.737 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: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -746.182063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.182063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.782063 (E_RNA) where: Base-Base interactions energy: -415.982 where: short stacking energy: -190.473 Base-Backbone interact. energy: 2.088 local terms energy: -236.887492 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -50.193 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: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -699.669727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.669727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.869727 (E_RNA) where: Base-Base interactions energy: -417.016 where: short stacking energy: -189.232 Base-Backbone interact. energy: 1.623 local terms energy: -219.476617 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -46.583 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: 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: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -558.911602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.911602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.111602 (E_RNA) where: Base-Base interactions energy: -325.560 where: short stacking energy: -132.473 Base-Backbone interact. energy: -2.587 local terms energy: -192.964994 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -17.090 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: 10 Temperature: 1.200000 Total energy: -565.392939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.392939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.592939 (E_RNA) where: Base-Base interactions energy: -295.393 where: short stacking energy: -129.962 Base-Backbone interact. energy: 0.461 local terms energy: -196.660770 where: bonds (distance) C4'-P energy: -57.618 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -22.346 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: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -482.084156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.084156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.484156 (E_RNA) where: Base-Base interactions energy: -230.595 where: short stacking energy: -81.612 Base-Backbone interact. energy: 2.317 local terms energy: -178.206165 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -57.353 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: 1.449 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: 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: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -822.975014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.975014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.775014 (E_RNA) where: Base-Base interactions energy: -489.670 where: short stacking energy: -230.497 Base-Backbone interact. energy: -1.944 local terms energy: -252.160919 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -59.001 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -57.888 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: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -785.241453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.241453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.641453 (E_RNA) where: Base-Base interactions energy: -434.398 where: short stacking energy: -186.929 Base-Backbone interact. energy: 1.214 local terms energy: -249.457379 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -61.710 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -44.250 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: 11 Temperature: 1.000000 Total energy: -643.683428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.683428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.483428 (E_RNA) where: Base-Base interactions energy: -360.543 where: short stacking energy: -182.939 Base-Backbone interact. energy: -3.305 local terms energy: -236.635350 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -45.896 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: 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: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -667.979944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.979944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.579944 (E_RNA) where: Base-Base interactions energy: -375.649 where: short stacking energy: -165.953 Base-Backbone interact. energy: -1.109 local terms energy: -222.821986 where: bonds (distance) C4'-P energy: -52.802 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -44.285 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: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -725.487522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.487522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.687522 (E_RNA) where: Base-Base interactions energy: -417.859 where: short stacking energy: -192.603 Base-Backbone interact. energy: -0.214 local terms energy: -206.615078 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -446.165408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.165408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.165408 (E_RNA) where: Base-Base interactions energy: -232.392 where: short stacking energy: -107.156 Base-Backbone interact. energy: -1.874 local terms energy: -175.899941 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -54.130 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -10.074 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -541.045583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.045583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.845583 (E_RNA) where: Base-Base interactions energy: -271.018 where: short stacking energy: -96.580 Base-Backbone interact. energy: -0.780 local terms energy: -172.047286 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -865.124614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.124614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.924614 (E_RNA) where: Base-Base interactions energy: -524.061 where: short stacking energy: -238.919 Base-Backbone interact. energy: -0.442 local terms energy: -261.421570 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -64.378 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: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -800.717889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.717889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.117889 (E_RNA) where: Base-Base interactions energy: -448.725 where: short stacking energy: -202.514 Base-Backbone interact. energy: 0.185 local terms energy: -249.577653 where: bonds (distance) C4'-P energy: -50.718 bonds (distance) P-C4' energy: -60.611 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -43.413 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: 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: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -662.304940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.304940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.904940 (E_RNA) where: Base-Base interactions energy: -385.509 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.013 local terms energy: -217.382926 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -37.664 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: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -781.865543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.865543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.265543 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -179.148 Base-Backbone interact. energy: -1.882 local terms energy: -248.957560 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -59.192 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -644.106335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.106335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.706335 (E_RNA) where: Base-Base interactions energy: -355.086 where: short stacking energy: -140.808 Base-Backbone interact. energy: 0.247 local terms energy: -220.867973 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -32.537 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: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -578.873171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.873171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.273171 (E_RNA) where: Base-Base interactions energy: -317.663 where: short stacking energy: -125.035 Base-Backbone interact. energy: -1.414 local terms energy: -184.196469 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -543.221760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.221760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.621760 (E_RNA) where: Base-Base interactions energy: -308.647 where: short stacking energy: -144.035 Base-Backbone interact. energy: 2.675 local terms energy: -170.650390 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -571.890304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.890304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.290304 (E_RNA) where: Base-Base interactions energy: -296.147 where: short stacking energy: -129.746 Base-Backbone interact. energy: -0.211 local terms energy: -181.931850 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -10.979 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -415.620618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.620618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.820618 (E_RNA) where: Base-Base interactions energy: -208.130 where: short stacking energy: -91.688 Base-Backbone interact. energy: 1.746 local terms energy: -144.437029 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -2.459 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -863.958335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.958335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.758335 (E_RNA) where: Base-Base interactions energy: -538.052 where: short stacking energy: -234.816 Base-Backbone interact. energy: -0.159 local terms energy: -246.547153 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -59.430 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -56.216 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: 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: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -808.366371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.366371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.166371 (E_RNA) where: Base-Base interactions energy: -429.824 where: short stacking energy: -191.149 Base-Backbone interact. energy: -0.531 local terms energy: -253.811486 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -54.401 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -807.250428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.250428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.450428 (E_RNA) where: Base-Base interactions energy: -466.854 where: short stacking energy: -197.934 Base-Backbone interact. energy: -1.182 local terms energy: -238.414823 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -65.984 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -626.793504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.793504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.193504 (E_RNA) where: Base-Base interactions energy: -363.066 where: short stacking energy: -170.530 Base-Backbone interact. energy: -1.038 local terms energy: -205.088901 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -36.808 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: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -650.131802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.131802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.931802 (E_RNA) where: Base-Base interactions energy: -351.133 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.376 local terms energy: -201.422564 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -42.347 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: 13 Temperature: 1.200000 Total energy: -594.562564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.562564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.762564 (E_RNA) where: Base-Base interactions energy: -322.757 where: short stacking energy: -146.078 Base-Backbone interact. energy: -1.548 local terms energy: -205.457725 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -34.977 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: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -584.884252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.884252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.484252 (E_RNA) where: Base-Base interactions energy: -313.966 where: short stacking energy: -145.675 Base-Backbone interact. energy: 2.705 local terms energy: -178.222791 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -515.809606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.809606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.209606 (E_RNA) where: Base-Base interactions energy: -267.223 where: short stacking energy: -111.074 Base-Backbone interact. energy: 0.496 local terms energy: -182.482246 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -431.876579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.876579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.676579 (E_RNA) where: Base-Base interactions energy: -210.609 where: short stacking energy: -99.291 Base-Backbone interact. energy: 0.211 local terms energy: -160.278650 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -8.471 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -858.865230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.865230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.265230 (E_RNA) where: Base-Base interactions energy: -514.450 where: short stacking energy: -231.004 Base-Backbone interact. energy: -0.973 local terms energy: -267.842540 where: bonds (distance) C4'-P energy: -56.959 bonds (distance) P-C4' energy: -60.034 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -64.499 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: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -833.629575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.629575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.429575 (E_RNA) where: Base-Base interactions energy: -514.933 where: short stacking energy: -188.189 Base-Backbone interact. energy: -0.058 local terms energy: -221.438776 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -46.991 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: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -804.640929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.640929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.040929 (E_RNA) where: Base-Base interactions energy: -452.789 where: short stacking energy: -189.416 Base-Backbone interact. energy: 0.714 local terms energy: -231.965575 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -49.507 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: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -681.832733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.832733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.232733 (E_RNA) where: Base-Base interactions energy: -386.796 where: short stacking energy: -164.202 Base-Backbone interact. energy: 2.174 local terms energy: -221.610865 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -647.842361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.842361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.042361 (E_RNA) where: Base-Base interactions energy: -337.036 where: short stacking energy: -141.898 Base-Backbone interact. energy: 0.811 local terms energy: -219.817474 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -719.799883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.799883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.999883 (E_RNA) where: Base-Base interactions energy: -386.914 where: short stacking energy: -158.661 Base-Backbone interact. energy: 2.235 local terms energy: -207.320825 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -604.052700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.052700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.652700 (E_RNA) where: Base-Base interactions energy: -346.907 where: short stacking energy: -153.027 Base-Backbone interact. energy: -0.814 local terms energy: -178.931793 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -32.894 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: 14 Temperature: 1.300000 Total energy: -448.055813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.055813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.855813 (E_RNA) where: Base-Base interactions energy: -218.711 where: short stacking energy: -81.680 Base-Backbone interact. energy: 1.091 local terms energy: -160.235923 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -0.459 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: -504.870584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.870584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.070584 (E_RNA) where: Base-Base interactions energy: -252.606 where: short stacking energy: -83.264 Base-Backbone interact. energy: 0.015 local terms energy: -151.479394 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: 1.820 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -866.634690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.634690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.434690 (E_RNA) where: Base-Base interactions energy: -547.102 where: short stacking energy: -246.270 Base-Backbone interact. energy: -0.430 local terms energy: -239.901922 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -56.201 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: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -844.922494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.922494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.922494 (E_RNA) where: Base-Base interactions energy: -511.008 where: short stacking energy: -197.269 Base-Backbone interact. energy: -0.804 local terms energy: -225.110583 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -55.069 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: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -825.760736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.760736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.560736 (E_RNA) where: Base-Base interactions energy: -465.225 where: short stacking energy: -199.527 Base-Backbone interact. energy: -1.464 local terms energy: -234.871828 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -54.552 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -726.187639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.187639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.987639 (E_RNA) where: Base-Base interactions energy: -444.440 where: short stacking energy: -169.676 Base-Backbone interact. energy: -1.739 local terms energy: -191.808938 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: -88.200 (S_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: 15 Temperature: 1.150000 Total energy: -750.310343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.310343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.310343 (E_RNA) where: Base-Base interactions energy: -396.242 where: short stacking energy: -178.441 Base-Backbone interact. energy: 1.468 local terms energy: -229.536804 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -32.632 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: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -633.548700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.548700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.748700 (E_RNA) where: Base-Base interactions energy: -359.522 where: short stacking energy: -153.436 Base-Backbone interact. energy: -1.626 local terms energy: -180.600203 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -633.362712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.362712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.962712 (E_RNA) where: Base-Base interactions energy: -349.032 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.019 local terms energy: -206.911097 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -38.844 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: 15 Temperature: 1.300000 Total energy: -525.606965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.606965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.806965 (E_RNA) where: Base-Base interactions energy: -265.514 where: short stacking energy: -114.288 Base-Backbone interact. energy: -1.220 local terms energy: -167.072336 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -9.485 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -559.765111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.765111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.365111 (E_RNA) where: Base-Base interactions energy: -300.862 where: short stacking energy: -129.911 Base-Backbone interact. energy: -0.706 local terms energy: -162.797274 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -11.127 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: 16 Temperature: 0.900000 Total energy: -983.854477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.854477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.654477 (E_RNA) where: Base-Base interactions energy: -570.566 where: short stacking energy: -252.622 Base-Backbone interact. energy: -1.598 local terms energy: -269.490621 where: bonds (distance) C4'-P energy: -53.880 bonds (distance) P-C4' energy: -60.458 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -69.351 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: 16 Temperature: 0.950000 Total energy: -882.945284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.945284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.545284 (E_RNA) where: Base-Base interactions energy: -528.809 where: short stacking energy: -223.274 Base-Backbone interact. energy: -2.907 local terms energy: -273.829434 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -58.030 flat angles C4'-P-C4' energy: -65.125 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -61.132 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: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -880.233113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.233113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.233113 (E_RNA) where: Base-Base interactions energy: -522.626 where: short stacking energy: -218.833 Base-Backbone interact. energy: 0.585 local terms energy: -250.192026 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -58.386 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: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -880.100807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.100807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.900807 (E_RNA) where: Base-Base interactions energy: -516.250 where: short stacking energy: -206.754 Base-Backbone interact. energy: -2.108 local terms energy: -237.542734 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -57.528 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -53.975 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -769.607962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.607962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.207962 (E_RNA) where: Base-Base interactions energy: -446.258 where: short stacking energy: -182.658 Base-Backbone interact. energy: -0.312 local terms energy: -236.638496 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -811.123914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.123914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.323914 (E_RNA) where: Base-Base interactions energy: -454.458 where: short stacking energy: -177.572 Base-Backbone interact. energy: 0.310 local terms energy: -229.176303 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -57.686 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -37.537 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: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -641.297883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.297883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.297883 (E_RNA) where: Base-Base interactions energy: -327.923 where: short stacking energy: -136.047 Base-Backbone interact. energy: -1.897 local terms energy: -221.477935 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -59.355 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: -90.000 (S_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: -604.047928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.047928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.247928 (E_RNA) where: Base-Base interactions energy: -332.633 where: short stacking energy: -134.531 Base-Backbone interact. energy: -1.794 local terms energy: -195.820967 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -575.538379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.538379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.138379 (E_RNA) where: Base-Base interactions energy: -320.333 where: short stacking energy: -121.198 Base-Backbone interact. energy: -0.947 local terms energy: -167.858906 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -14.269 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: 16 Temperature: 1.350000 Total energy: -548.792007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.792007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.192007 (E_RNA) where: Base-Base interactions energy: -290.544 where: short stacking energy: -113.979 Base-Backbone interact. energy: -1.161 local terms energy: -163.487028 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -51.826 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -11.062 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -989.189010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.189010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.989010 (E_RNA) where: Base-Base interactions energy: -563.763 where: short stacking energy: -237.380 Base-Backbone interact. energy: -1.817 local terms energy: -281.408996 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -60.769 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -65.857 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: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -899.671244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.671244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.071244 (E_RNA) where: Base-Base interactions energy: -561.057 where: short stacking energy: -233.027 Base-Backbone interact. energy: -0.526 local terms energy: -262.488492 where: bonds (distance) C4'-P energy: -57.727 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -61.644 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -51.498 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: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -864.716231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.716231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.516231 (E_RNA) where: Base-Base interactions energy: -515.918 where: short stacking energy: -212.150 Base-Backbone interact. energy: -1.013 local terms energy: -241.584615 where: bonds (distance) C4'-P energy: -51.144 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -52.458 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: 17 Temperature: 1.050000 Total energy: -870.133498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.133498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.133498 (E_RNA) where: Base-Base interactions energy: -511.628 where: short stacking energy: -197.553 Base-Backbone interact. energy: -1.775 local terms energy: -230.730815 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -55.613 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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -765.079598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.079598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.079598 (E_RNA) where: Base-Base interactions energy: -447.443 where: short stacking energy: -188.835 Base-Backbone interact. energy: 0.422 local terms energy: -228.058263 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: -90.000 (S_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: 17 Temperature: 1.150000 Total energy: -800.432208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.432208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.232208 (E_RNA) where: Base-Base interactions energy: -442.547 where: short stacking energy: -181.626 Base-Backbone interact. energy: -0.372 local terms energy: -233.313480 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -42.681 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: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -648.600752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.600752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.200752 (E_RNA) where: Base-Base interactions energy: -346.430 where: short stacking energy: -159.338 Base-Backbone interact. energy: -1.551 local terms energy: -205.220180 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -34.108 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: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -640.974344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.974344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.774344 (E_RNA) where: Base-Base interactions energy: -351.644 where: short stacking energy: -146.690 Base-Backbone interact. energy: 0.051 local terms energy: -201.181283 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -545.589012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.589012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.389012 (E_RNA) where: Base-Base interactions energy: -299.676 where: short stacking energy: -94.719 Base-Backbone interact. energy: 1.084 local terms energy: -167.797001 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -15.102 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: 17 Temperature: 1.350000 Total energy: -537.393886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.393886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.593886 (E_RNA) where: Base-Base interactions energy: -281.075 where: short stacking energy: -103.627 Base-Backbone interact. energy: -0.956 local terms energy: -163.563497 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1006.130701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.130701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.130701 (E_RNA) where: Base-Base interactions energy: -574.124 where: short stacking energy: -238.897 Base-Backbone interact. energy: -0.944 local terms energy: -287.062315 where: bonds (distance) C4'-P energy: -60.099 bonds (distance) P-C4' energy: -57.564 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -68.718 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: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -887.559292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.559292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.359292 (E_RNA) where: Base-Base interactions energy: -549.828 where: short stacking energy: -217.880 Base-Backbone interact. energy: 1.362 local terms energy: -259.893544 where: bonds (distance) C4'-P energy: -63.390 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -54.600 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: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -885.171006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.171006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.771006 (E_RNA) where: Base-Base interactions energy: -525.882 where: short stacking energy: -218.310 Base-Backbone interact. energy: -2.547 local terms energy: -234.342132 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -49.864 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: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -855.706091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.706091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.306091 (E_RNA) where: Base-Base interactions energy: -512.150 where: short stacking energy: -207.908 Base-Backbone interact. energy: -0.591 local terms energy: -238.565625 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -61.552 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: 18 Temperature: 1.100000 Total energy: -846.755462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.755462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.755462 (E_RNA) where: Base-Base interactions energy: -493.723 where: short stacking energy: -194.733 Base-Backbone interact. energy: -0.168 local terms energy: -208.864513 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.851 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: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -744.633818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.633818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.033818 (E_RNA) where: Base-Base interactions energy: -439.793 where: short stacking energy: -163.036 Base-Backbone interact. energy: -1.130 local terms energy: -210.110489 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -674.061871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.061871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.061871 (E_RNA) where: Base-Base interactions energy: -389.228 where: short stacking energy: -152.942 Base-Backbone interact. energy: -1.206 local terms energy: -211.627625 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -36.682 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: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -673.585724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.585724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.385724 (E_RNA) where: Base-Base interactions energy: -387.832 where: short stacking energy: -167.721 Base-Backbone interact. energy: 3.292 local terms energy: -182.846356 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -39.743 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: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -534.417367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.417367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.017367 (E_RNA) where: Base-Base interactions energy: -286.821 where: short stacking energy: -126.297 Base-Backbone interact. energy: -1.556 local terms energy: -168.640139 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -21.614 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: 18 Temperature: 1.350000 Total energy: -516.847962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.847962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.247962 (E_RNA) where: Base-Base interactions energy: -268.429 where: short stacking energy: -113.721 Base-Backbone interact. energy: 4.147 local terms energy: -167.965841 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -993.440486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.440486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.440486 (E_RNA) where: Base-Base interactions energy: -575.252 where: short stacking energy: -256.679 Base-Backbone interact. energy: 0.041 local terms energy: -274.229284 where: bonds (distance) C4'-P energy: -56.276 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -66.296 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: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -923.484777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.484777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.084777 (E_RNA) where: Base-Base interactions energy: -547.716 where: short stacking energy: -208.254 Base-Backbone interact. energy: -1.729 local terms energy: -242.639392 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -53.666 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -876.204367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.204367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.804367 (E_RNA) where: Base-Base interactions energy: -536.448 where: short stacking energy: -231.812 Base-Backbone interact. energy: 0.544 local terms energy: -262.900888 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -59.103 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -66.654 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -927.033600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.033600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.833600 (E_RNA) where: Base-Base interactions energy: -555.677 where: short stacking energy: -219.290 Base-Backbone interact. energy: 1.040 local terms energy: -230.196930 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -50.353 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: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -834.170091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.170091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.170091 (E_RNA) where: Base-Base interactions energy: -478.688 where: short stacking energy: -189.104 Base-Backbone interact. energy: 0.102 local terms energy: -247.583905 where: bonds (distance) C4'-P energy: -52.828 bonds (distance) P-C4' energy: -57.701 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -40.580 tors. eta vs tors. theta energy: -53.758 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: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -733.717453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.717453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.117453 (E_RNA) where: Base-Base interactions energy: -436.750 where: short stacking energy: -185.560 Base-Backbone interact. energy: -1.672 local terms energy: -219.695615 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -679.108937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.108937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.108937 (E_RNA) where: Base-Base interactions energy: -398.789 where: short stacking energy: -151.368 Base-Backbone interact. energy: -2.437 local terms energy: -187.882292 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -726.164329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.164329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.564329 (E_RNA) where: Base-Base interactions energy: -397.140 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.918 local terms energy: -216.506125 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -536.029092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.029092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.829092 (E_RNA) where: Base-Base interactions energy: -269.441 where: short stacking energy: -119.218 Base-Backbone interact. energy: 0.158 local terms energy: -187.546905 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -28.406 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: 19 Temperature: 1.350000 Total energy: -557.500192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.500192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.500192 (E_RNA) where: Base-Base interactions energy: -283.359 where: short stacking energy: -113.363 Base-Backbone interact. energy: 0.436 local terms energy: -175.577076 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -7.873 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: 20 Temperature: 0.900000 Total energy: -999.522211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.522211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.522211 (E_RNA) where: Base-Base interactions energy: -585.219 where: short stacking energy: -261.913 Base-Backbone interact. energy: -0.172 local terms energy: -279.130417 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -58.836 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -71.923 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: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -955.175061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.175061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.775061 (E_RNA) where: Base-Base interactions energy: -555.905 where: short stacking energy: -233.007 Base-Backbone interact. energy: -4.661 local terms energy: -263.209202 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -65.588 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -58.382 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -943.615070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.615070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.615070 (E_RNA) where: Base-Base interactions energy: -558.255 where: short stacking energy: -221.576 Base-Backbone interact. energy: 1.933 local terms energy: -243.292347 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -52.954 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: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -852.756991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.756991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.356991 (E_RNA) where: Base-Base interactions energy: -525.447 where: short stacking energy: -220.940 Base-Backbone interact. energy: 0.177 local terms energy: -250.087079 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -60.192 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: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -819.108835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.108835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.108835 (E_RNA) where: Base-Base interactions energy: -500.662 where: short stacking energy: -194.550 Base-Backbone interact. energy: 0.290 local terms energy: -210.737085 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -47.190 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: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -697.938436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.938436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.738436 (E_RNA) where: Base-Base interactions energy: -400.620 where: short stacking energy: -173.735 Base-Backbone interact. energy: 2.727 local terms energy: -220.846131 where: bonds (distance) C4'-P energy: -54.713 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -779.703073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.703073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.503073 (E_RNA) where: Base-Base interactions energy: -436.185 where: short stacking energy: -187.841 Base-Backbone interact. energy: -0.839 local terms energy: -227.479528 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -48.468 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: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -687.230598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.230598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.430598 (E_RNA) where: Base-Base interactions energy: -394.138 where: short stacking energy: -157.524 Base-Backbone interact. energy: 2.553 local terms energy: -203.846431 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -584.515734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.515734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.715734 (E_RNA) where: Base-Base interactions energy: -292.471 where: short stacking energy: -123.774 Base-Backbone interact. energy: 1.007 local terms energy: -201.251645 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -517.859713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.859713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.459713 (E_RNA) where: Base-Base interactions energy: -249.151 where: short stacking energy: -98.488 Base-Backbone interact. energy: -1.064 local terms energy: -190.243912 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -12.730 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: 21 Temperature: 0.900000 Total energy: -996.496447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.496447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.096447 (E_RNA) where: Base-Base interactions energy: -577.586 where: short stacking energy: -244.924 Base-Backbone interact. energy: 1.110 local terms energy: -279.620185 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -63.690 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -42.820 tors. eta vs tors. theta energy: -68.062 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -968.390483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.390483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.790483 (E_RNA) where: Base-Base interactions energy: -576.872 where: short stacking energy: -249.511 Base-Backbone interact. energy: 1.141 local terms energy: -263.059067 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -61.707 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -62.959 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -956.046809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.046809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.646809 (E_RNA) where: Base-Base interactions energy: -563.220 where: short stacking energy: -244.261 Base-Backbone interact. energy: 0.467 local terms energy: -252.894112 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -56.654 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -63.504 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: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -842.993068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.993068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.993068 (E_RNA) where: Base-Base interactions energy: -496.706 where: short stacking energy: -206.575 Base-Backbone interact. energy: 4.763 local terms energy: -243.050058 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -49.555 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: 21 Temperature: 1.100000 Total energy: -785.848260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.848260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.648260 (E_RNA) where: Base-Base interactions energy: -474.108 where: short stacking energy: -211.325 Base-Backbone interact. energy: 0.401 local terms energy: -241.941442 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -58.735 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: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -798.349913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.349913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.549913 (E_RNA) where: Base-Base interactions energy: -443.850 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.446 local terms energy: -217.254513 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -60.803 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -675.220704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.220704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.020704 (E_RNA) where: Base-Base interactions energy: -385.075 where: short stacking energy: -157.082 Base-Backbone interact. energy: 0.820 local terms energy: -211.765120 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -690.503366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.503366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.703366 (E_RNA) where: Base-Base interactions energy: -406.092 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.905 local terms energy: -191.706045 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -540.655025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.655025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.055025 (E_RNA) where: Base-Base interactions energy: -269.977 where: short stacking energy: -118.905 Base-Backbone interact. energy: -2.488 local terms energy: -165.590265 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -24.534 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: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -601.455230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.455230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.455230 (E_RNA) where: Base-Base interactions energy: -310.640 where: short stacking energy: -123.317 Base-Backbone interact. energy: 1.033 local terms energy: -183.847855 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -33.037 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: 22 Temperature: 0.900000 Total energy: -1000.322841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.322841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.122841 (E_RNA) where: Base-Base interactions energy: -580.506 where: short stacking energy: -248.068 Base-Backbone interact. energy: -2.814 local terms energy: -274.803066 where: bonds (distance) C4'-P energy: -57.157 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -68.051 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: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -938.153462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.153462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.753462 (E_RNA) where: Base-Base interactions energy: -554.664 where: short stacking energy: -244.909 Base-Backbone interact. energy: -2.106 local terms energy: -249.983889 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -63.050 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -955.995739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.995739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.395739 (E_RNA) where: Base-Base interactions energy: -568.893 where: short stacking energy: -228.180 Base-Backbone interact. energy: -0.449 local terms energy: -248.053615 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -57.589 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -862.295079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.295079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.095079 (E_RNA) where: Base-Base interactions energy: -535.702 where: short stacking energy: -229.838 Base-Backbone interact. energy: 0.374 local terms energy: -220.766850 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -60.676 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: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -822.635078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.635078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.035078 (E_RNA) where: Base-Base interactions energy: -483.631 where: short stacking energy: -194.052 Base-Backbone interact. energy: -1.673 local terms energy: -216.730831 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -47.774 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: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -753.053777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.053777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.053777 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -195.190 Base-Backbone interact. energy: -2.022 local terms energy: -238.599918 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -58.475 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: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -687.235165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.235165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.035165 (E_RNA) where: Base-Base interactions energy: -407.886 where: short stacking energy: -170.847 Base-Backbone interact. energy: 1.897 local terms energy: -202.047021 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -678.337684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.337684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.337684 (E_RNA) where: Base-Base interactions energy: -384.921 where: short stacking energy: -153.105 Base-Backbone interact. energy: -1.480 local terms energy: -201.936477 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -666.501233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.501233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.101233 (E_RNA) where: Base-Base interactions energy: -367.784 where: short stacking energy: -140.891 Base-Backbone interact. energy: -0.872 local terms energy: -175.444987 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -34.001 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: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -560.022084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.022084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.622084 (E_RNA) where: Base-Base interactions energy: -292.374 where: short stacking energy: -113.926 Base-Backbone interact. energy: 0.298 local terms energy: -172.545793 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -15.025 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: 23 Temperature: 0.900000 Total energy: -1005.735036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.735036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.735036 (E_RNA) where: Base-Base interactions energy: -571.824 where: short stacking energy: -256.282 Base-Backbone interact. energy: -0.569 local terms energy: -289.341842 where: bonds (distance) C4'-P energy: -58.455 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -61.049 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -75.362 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: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -976.431937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.431937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.231937 (E_RNA) where: Base-Base interactions energy: -584.956 where: short stacking energy: -220.174 Base-Backbone interact. energy: 0.794 local terms energy: -250.069586 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -911.899754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.899754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.499754 (E_RNA) where: Base-Base interactions energy: -524.658 where: short stacking energy: -217.808 Base-Backbone interact. energy: 0.236 local terms energy: -256.077459 where: bonds (distance) C4'-P energy: -59.050 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -57.397 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -867.178415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.178415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.178415 (E_RNA) where: Base-Base interactions energy: -519.394 where: short stacking energy: -214.348 Base-Backbone interact. energy: 0.753 local terms energy: -240.538025 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -57.446 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: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -866.842647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.842647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.042647 (E_RNA) where: Base-Base interactions energy: -501.619 where: short stacking energy: -185.164 Base-Backbone interact. energy: -1.050 local terms energy: -227.373995 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -51.750 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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -785.654114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.654114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.654114 (E_RNA) where: Base-Base interactions energy: -449.635 where: short stacking energy: -179.863 Base-Backbone interact. energy: -0.229 local terms energy: -254.790480 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -59.234 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -55.757 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: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -666.180425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.180425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.580425 (E_RNA) where: Base-Base interactions energy: -381.587 where: short stacking energy: -154.874 Base-Backbone interact. energy: 0.765 local terms energy: -209.757895 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -744.240765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.240765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.840765 (E_RNA) where: Base-Base interactions energy: -398.095 where: short stacking energy: -148.845 Base-Backbone interact. energy: -1.640 local terms energy: -204.105074 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -36.969 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: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -599.142577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.142577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.342577 (E_RNA) where: Base-Base interactions energy: -332.090 where: short stacking energy: -141.831 Base-Backbone interact. energy: 2.270 local terms energy: -177.523103 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: -91.800 (S_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: 23 Temperature: 1.350000 Total energy: -532.539684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.539684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.539684 (E_RNA) where: Base-Base interactions energy: -276.375 where: short stacking energy: -122.853 Base-Backbone interact. energy: 1.651 local terms energy: -167.815862 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -1008.767038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.767038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.567038 (E_RNA) where: Base-Base interactions energy: -585.218 where: short stacking energy: -263.130 Base-Backbone interact. energy: -0.624 local terms energy: -280.725250 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -59.696 flat angles P-C4'-P energy: -44.328 tors. eta vs tors. theta energy: -70.911 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: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -970.784098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.784098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.784098 (E_RNA) where: Base-Base interactions energy: -540.247 where: short stacking energy: -225.139 Base-Backbone interact. energy: -0.729 local terms energy: -285.807695 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -59.434 flat angles C4'-P-C4' energy: -63.027 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -63.446 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: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -915.983377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.983377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.183377 (E_RNA) where: Base-Base interactions energy: -544.509 where: short stacking energy: -230.244 Base-Backbone interact. energy: -1.537 local terms energy: -242.137003 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -59.968 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: 24 Temperature: 1.050000 Total energy: -868.173904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.173904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.173904 (E_RNA) where: Base-Base interactions energy: -512.926 where: short stacking energy: -227.448 Base-Backbone interact. energy: -1.340 local terms energy: -245.908221 where: bonds (distance) C4'-P energy: -57.729 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -59.338 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: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -859.621813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.621813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.821813 (E_RNA) where: Base-Base interactions energy: -477.571 where: short stacking energy: -198.937 Base-Backbone interact. energy: -0.954 local terms energy: -244.296655 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -53.145 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -769.480226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.480226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.080226 (E_RNA) where: Base-Base interactions energy: -476.904 where: short stacking energy: -186.050 Base-Backbone interact. energy: 1.739 local terms energy: -216.915990 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -50.421 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: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -809.797777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.797777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.797777 (E_RNA) where: Base-Base interactions energy: -457.956 where: short stacking energy: -184.087 Base-Backbone interact. energy: -1.495 local terms energy: -215.347226 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -648.037077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.037077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.837077 (E_RNA) where: Base-Base interactions energy: -362.799 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.528 local terms energy: -205.510341 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -605.634817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.634817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.234817 (E_RNA) where: Base-Base interactions energy: -325.117 where: short stacking energy: -148.503 Base-Backbone interact. energy: 2.895 local terms energy: -197.012864 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -524.965614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.965614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.765614 (E_RNA) where: Base-Base interactions energy: -268.739 where: short stacking energy: -102.805 Base-Backbone interact. energy: -0.851 local terms energy: -176.175541 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -21.846 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: 25 Temperature: 0.900000 Total energy: -1000.398301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.398301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.398301 (E_RNA) where: Base-Base interactions energy: -573.652 where: short stacking energy: -244.334 Base-Backbone interact. energy: -1.451 local terms energy: -281.294898 where: bonds (distance) C4'-P energy: -57.819 bonds (distance) P-C4' energy: -56.812 flat angles C4'-P-C4' energy: -61.557 flat angles P-C4'-P energy: -36.593 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: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -992.550653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.550653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.350653 (E_RNA) where: Base-Base interactions energy: -586.840 where: short stacking energy: -243.208 Base-Backbone interact. energy: 1.836 local terms energy: -265.346853 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -75.154 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: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -940.266592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.266592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.466592 (E_RNA) where: Base-Base interactions energy: -548.576 where: short stacking energy: -229.218 Base-Backbone interact. energy: -0.740 local terms energy: -263.149997 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -60.764 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -63.255 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: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -941.938556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.938556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.738556 (E_RNA) where: Base-Base interactions energy: -547.082 where: short stacking energy: -225.224 Base-Backbone interact. energy: 0.436 local terms energy: -253.092163 where: bonds (distance) C4'-P energy: -57.744 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -58.263 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: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -860.195344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.195344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.195344 (E_RNA) where: Base-Base interactions energy: -515.191 where: short stacking energy: -229.730 Base-Backbone interact. energy: -0.619 local terms energy: -236.385218 where: bonds (distance) C4'-P energy: -53.724 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -56.311 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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -783.243055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.243055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.043055 (E_RNA) where: Base-Base interactions energy: -473.881 where: short stacking energy: -200.539 Base-Backbone interact. energy: -0.263 local terms energy: -229.898627 where: bonds (distance) C4'-P energy: -53.169 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -62.639 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -768.198685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.198685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.998685 (E_RNA) where: Base-Base interactions energy: -440.387 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.461 local terms energy: -194.150946 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -634.173112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.173112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.773112 (E_RNA) where: Base-Base interactions energy: -349.103 where: short stacking energy: -180.732 Base-Backbone interact. energy: -0.746 local terms energy: -215.924068 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -41.421 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: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -618.922547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.922547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.922547 (E_RNA) where: Base-Base interactions energy: -354.974 where: short stacking energy: -138.443 Base-Backbone interact. energy: -2.634 local terms energy: -171.315378 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -494.617848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.617848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.217848 (E_RNA) where: Base-Base interactions energy: -259.767 where: short stacking energy: -98.421 Base-Backbone interact. energy: -1.413 local terms energy: -156.038115 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -10.181 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: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1040.867032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.867032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.867032 (E_RNA) where: Base-Base interactions energy: -607.024 where: short stacking energy: -263.526 Base-Backbone interact. energy: 0.708 local terms energy: -290.550848 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -45.196 tors. eta vs tors. theta energy: -76.297 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: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -992.930175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.930175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.530175 (E_RNA) where: Base-Base interactions energy: -570.772 where: short stacking energy: -252.278 Base-Backbone interact. energy: -1.471 local terms energy: -280.287050 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -63.354 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -77.293 Dist. restrs. and SS energy: -140.400 (S_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: 26 Temperature: 1.000000 Total energy: -945.278146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.278146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.678146 (E_RNA) where: Base-Base interactions energy: -556.736 where: short stacking energy: -226.079 Base-Backbone interact. energy: 2.431 local terms energy: -252.373364 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -61.529 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -914.109267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.109267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.909267 (E_RNA) where: Base-Base interactions energy: -538.814 where: short stacking energy: -219.868 Base-Backbone interact. energy: -0.207 local terms energy: -250.888028 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -57.949 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -55.731 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -854.867998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.867998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.667998 (E_RNA) where: Base-Base interactions energy: -486.234 where: short stacking energy: -199.316 Base-Backbone interact. energy: -1.240 local terms energy: -252.193364 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -63.392 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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -767.982404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.982404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.382404 (E_RNA) where: Base-Base interactions energy: -483.407 where: short stacking energy: -177.135 Base-Backbone interact. energy: -1.308 local terms energy: -207.666769 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -828.980088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.980088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.380088 (E_RNA) where: Base-Base interactions energy: -484.829 where: short stacking energy: -194.703 Base-Backbone interact. energy: 0.023 local terms energy: -205.574628 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: -138.600 (S_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: 26 Temperature: 1.250000 Total energy: -641.077146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.077146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.877146 (E_RNA) where: Base-Base interactions energy: -352.791 where: short stacking energy: -149.511 Base-Backbone interact. energy: 0.241 local terms energy: -209.327276 where: bonds (distance) C4'-P energy: -51.936 bonds (distance) P-C4' energy: -60.296 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -613.488375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.488375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.088375 (E_RNA) where: Base-Base interactions energy: -328.997 where: short stacking energy: -135.130 Base-Backbone interact. energy: -2.025 local terms energy: -196.066683 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -548.176595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.176595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.776595 (E_RNA) where: Base-Base interactions energy: -277.312 where: short stacking energy: -116.787 Base-Backbone interact. energy: 0.743 local terms energy: -194.208358 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -26.313 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: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1044.326623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.326623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.126623 (E_RNA) where: Base-Base interactions energy: -608.284 where: short stacking energy: -258.677 Base-Backbone interact. energy: 5.307 local terms energy: -299.150393 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -63.264 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -44.377 tors. eta vs tors. theta energy: -82.160 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: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -971.242050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.242050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.842050 (E_RNA) where: Base-Base interactions energy: -557.774 where: short stacking energy: -248.249 Base-Backbone interact. energy: -1.622 local terms energy: -271.445134 where: bonds (distance) C4'-P energy: -55.323 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -72.211 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: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -958.328100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.328100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.128100 (E_RNA) where: Base-Base interactions energy: -568.447 where: short stacking energy: -238.176 Base-Backbone interact. energy: -1.503 local terms energy: -246.177811 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -58.802 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: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -867.037207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.037207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.237207 (E_RNA) where: Base-Base interactions energy: -513.525 where: short stacking energy: -200.623 Base-Backbone interact. energy: 1.584 local terms energy: -245.295813 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -55.220 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: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -865.166056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.166056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.166056 (E_RNA) where: Base-Base interactions energy: -508.039 where: short stacking energy: -210.351 Base-Backbone interact. energy: -1.248 local terms energy: -229.878962 where: bonds (distance) C4'-P energy: -53.404 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -51.563 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: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -850.944854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.944854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.944854 (E_RNA) where: Base-Base interactions energy: -489.434 where: short stacking energy: -215.257 Base-Backbone interact. energy: 0.092 local terms energy: -235.603245 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -63.701 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: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -730.295784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.295784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.295784 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -189.031 Base-Backbone interact. energy: 0.010 local terms energy: -217.403665 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -633.164595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.164595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.364595 (E_RNA) where: Base-Base interactions energy: -354.859 where: short stacking energy: -147.586 Base-Backbone interact. energy: 3.048 local terms energy: -198.553752 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -619.880965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.880965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.280965 (E_RNA) where: Base-Base interactions energy: -367.286 where: short stacking energy: -143.302 Base-Backbone interact. energy: -1.497 local terms energy: -157.498260 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -535.017094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.017094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.417094 (E_RNA) where: Base-Base interactions energy: -276.778 where: short stacking energy: -118.992 Base-Backbone interact. energy: -0.598 local terms energy: -182.041370 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1043.984311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.984311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.784311 (E_RNA) where: Base-Base interactions energy: -633.799 where: short stacking energy: -252.904 Base-Backbone interact. energy: 0.707 local terms energy: -268.692113 where: bonds (distance) C4'-P energy: -59.390 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -59.922 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -66.965 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: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -966.292277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.292277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.092277 (E_RNA) where: Base-Base interactions energy: -551.119 where: short stacking energy: -229.984 Base-Backbone interact. energy: -1.506 local terms energy: -271.467269 where: bonds (distance) C4'-P energy: -57.259 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -59.169 flat angles P-C4'-P energy: -35.132 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: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -960.349559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.349559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.949559 (E_RNA) where: Base-Base interactions energy: -558.202 where: short stacking energy: -223.969 Base-Backbone interact. energy: -1.628 local terms energy: -260.119854 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -58.698 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -65.342 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: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -859.888270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.888270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.888270 (E_RNA) where: Base-Base interactions energy: -494.346 where: short stacking energy: -204.773 Base-Backbone interact. energy: -1.936 local terms energy: -246.606631 where: bonds (distance) C4'-P energy: -51.346 bonds (distance) P-C4' energy: -59.289 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -54.483 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: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -865.258347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.258347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.258347 (E_RNA) where: Base-Base interactions energy: -492.514 where: short stacking energy: -205.403 Base-Backbone interact. energy: 1.128 local terms energy: -247.872266 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -43.020 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: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -847.395988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.395988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.395988 (E_RNA) where: Base-Base interactions energy: -493.939 where: short stacking energy: -196.565 Base-Backbone interact. energy: -2.255 local terms energy: -216.201700 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: -135.000 (S_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: 28 Temperature: 1.200000 Total energy: -737.149830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.149830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.549830 (E_RNA) where: Base-Base interactions energy: -447.369 where: short stacking energy: -189.949 Base-Backbone interact. energy: -0.923 local terms energy: -213.256999 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -623.016516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.016516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.616516 (E_RNA) where: Base-Base interactions energy: -337.814 where: short stacking energy: -134.192 Base-Backbone interact. energy: -1.269 local terms energy: -206.533952 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -600.273190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.273190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.073190 (E_RNA) where: Base-Base interactions energy: -324.939 where: short stacking energy: -123.761 Base-Backbone interact. energy: -1.809 local terms energy: -185.325218 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -530.662275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.662275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.862275 (E_RNA) where: Base-Base interactions energy: -299.457 where: short stacking energy: -121.517 Base-Backbone interact. energy: -1.544 local terms energy: -155.861263 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -16.648 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: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1054.425976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.425976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.025976 (E_RNA) where: Base-Base interactions energy: -629.544 where: short stacking energy: -268.186 Base-Backbone interact. energy: -0.453 local terms energy: -284.029190 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -66.880 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -72.399 Dist. restrs. and SS energy: -140.400 (S_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: 29 Temperature: 0.950000 Total energy: -1016.695282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.695282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.695282 (E_RNA) where: Base-Base interactions energy: -592.540 where: short stacking energy: -252.818 Base-Backbone interact. energy: 0.350 local terms energy: -280.505238 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -55.649 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -67.700 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: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -947.578127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.578127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.378127 (E_RNA) where: Base-Base interactions energy: -522.570 where: short stacking energy: -231.357 Base-Backbone interact. energy: -2.315 local terms energy: -280.492260 where: bonds (distance) C4'-P energy: -58.928 bonds (distance) P-C4' energy: -59.955 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -66.440 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: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -908.075600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.075600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.675600 (E_RNA) where: Base-Base interactions energy: -517.009 where: short stacking energy: -217.975 Base-Backbone interact. energy: -0.614 local terms energy: -250.052331 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -63.455 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -60.881 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: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -876.888391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.888391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.288391 (E_RNA) where: Base-Base interactions energy: -518.008 where: short stacking energy: -206.376 Base-Backbone interact. energy: -0.688 local terms energy: -246.592546 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -54.332 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -843.301058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.301058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.901058 (E_RNA) where: Base-Base interactions energy: -487.834 where: short stacking energy: -190.806 Base-Backbone interact. energy: 1.662 local terms energy: -234.729568 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -46.099 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: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -772.338368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.338368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.138368 (E_RNA) where: Base-Base interactions energy: -445.985 where: short stacking energy: -187.802 Base-Backbone interact. energy: -1.374 local terms energy: -245.779076 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -595.679166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.679166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.679166 (E_RNA) where: Base-Base interactions energy: -330.364 where: short stacking energy: -149.023 Base-Backbone interact. energy: -2.284 local terms energy: -173.031738 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -628.324466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.324466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.324466 (E_RNA) where: Base-Base interactions energy: -359.186 where: short stacking energy: -144.049 Base-Backbone interact. energy: -1.241 local terms energy: -195.897725 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -587.464531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.464531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.864531 (E_RNA) where: Base-Base interactions energy: -339.288 where: short stacking energy: -129.713 Base-Backbone interact. energy: -1.919 local terms energy: -170.657397 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -11.944 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1048.486381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.486381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.286381 (E_RNA) where: Base-Base interactions energy: -626.374 where: short stacking energy: -253.622 Base-Backbone interact. energy: 3.694 local terms energy: -283.606075 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -61.197 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -71.568 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: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1014.698937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.698937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.498937 (E_RNA) where: Base-Base interactions energy: -594.651 where: short stacking energy: -245.804 Base-Backbone interact. energy: -3.279 local terms energy: -274.569366 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -59.643 flat angles C4'-P-C4' energy: -63.298 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -70.680 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: 30 Temperature: 1.000000 Total energy: -983.971218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.971218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.771218 (E_RNA) where: Base-Base interactions energy: -559.295 where: short stacking energy: -247.330 Base-Backbone interact. energy: -1.034 local terms energy: -281.441998 where: bonds (distance) C4'-P energy: -56.244 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -75.396 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: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -935.912360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.912360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.912360 (E_RNA) where: Base-Base interactions energy: -543.305 where: short stacking energy: -221.294 Base-Backbone interact. energy: -1.346 local terms energy: -247.261392 where: bonds (distance) C4'-P energy: -55.775 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -59.610 Dist. restrs. and SS energy: -144.000 (S_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: 30 Temperature: 1.100000 Total energy: -861.819615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.819615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.819615 (E_RNA) where: Base-Base interactions energy: -509.818 where: short stacking energy: -209.246 Base-Backbone interact. energy: -0.515 local terms energy: -243.487094 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -66.001 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: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -837.390099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.390099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.790099 (E_RNA) where: Base-Base interactions energy: -468.279 where: short stacking energy: -186.492 Base-Backbone interact. energy: -1.829 local terms energy: -237.682178 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -643.392196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.392196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.592196 (E_RNA) where: Base-Base interactions energy: -334.570 where: short stacking energy: -142.803 Base-Backbone interact. energy: -1.913 local terms energy: -206.108938 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -57.627 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -29.231 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -729.828917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.828917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.428917 (E_RNA) where: Base-Base interactions energy: -432.981 where: short stacking energy: -186.795 Base-Backbone interact. energy: -1.017 local terms energy: -218.431059 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -50.820 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: 30 Temperature: 1.300000 Total energy: -542.378972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.378972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.978972 (E_RNA) where: Base-Base interactions energy: -274.913 where: short stacking energy: -123.769 Base-Backbone interact. energy: 0.870 local terms energy: -199.936211 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -564.113613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.113613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.713613 (E_RNA) where: Base-Base interactions energy: -307.783 where: short stacking energy: -130.380 Base-Backbone interact. energy: -0.355 local terms energy: -178.575544 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -23.817 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: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1060.254039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.254039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.654039 (E_RNA) where: Base-Base interactions energy: -637.550 where: short stacking energy: -263.949 Base-Backbone interact. energy: -1.184 local terms energy: -282.920080 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -65.651 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -76.072 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: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -995.761250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.761250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.761250 (E_RNA) where: Base-Base interactions energy: -580.007 where: short stacking energy: -261.007 Base-Backbone interact. energy: -0.440 local terms energy: -271.313690 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -73.122 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: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -997.245720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.245720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.245720 (E_RNA) where: Base-Base interactions energy: -597.279 where: short stacking energy: -261.852 Base-Backbone interact. energy: -1.370 local terms energy: -254.596481 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -72.943 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: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -952.878125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.878125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.878125 (E_RNA) where: Base-Base interactions energy: -544.541 where: short stacking energy: -248.271 Base-Backbone interact. energy: 3.036 local terms energy: -267.373998 where: bonds (distance) C4'-P energy: -57.828 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -68.256 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: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -875.580620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.580620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.380620 (E_RNA) where: Base-Base interactions energy: -511.390 where: short stacking energy: -212.846 Base-Backbone interact. energy: 0.366 local terms energy: -249.356014 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -67.804 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: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -823.545126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.545126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.145126 (E_RNA) where: Base-Base interactions energy: -460.357 where: short stacking energy: -187.664 Base-Backbone interact. energy: -0.586 local terms energy: -231.202201 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -43.112 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -657.047839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.047839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.047839 (E_RNA) where: Base-Base interactions energy: -355.070 where: short stacking energy: -149.952 Base-Backbone interact. energy: -1.181 local terms energy: -201.796661 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -731.306897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.306897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.106897 (E_RNA) where: Base-Base interactions energy: -432.408 where: short stacking energy: -181.268 Base-Backbone interact. energy: 0.659 local terms energy: -220.357417 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -56.862 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -555.868614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.868614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.468614 (E_RNA) where: Base-Base interactions energy: -278.889 where: short stacking energy: -120.772 Base-Backbone interact. energy: 1.041 local terms energy: -200.620761 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -25.364 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: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -552.184198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.184198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.784198 (E_RNA) where: Base-Base interactions energy: -299.379 where: short stacking energy: -115.701 Base-Backbone interact. energy: 4.390 local terms energy: -179.795353 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -23.519 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: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1057.349341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.349341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.949341 (E_RNA) where: Base-Base interactions energy: -623.145 where: short stacking energy: -264.559 Base-Backbone interact. energy: -1.222 local terms energy: -292.583173 where: bonds (distance) C4'-P energy: -58.210 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -62.879 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -85.023 Dist. restrs. and SS energy: -140.400 (S_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: 32 Temperature: 0.950000 Total energy: -989.073289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.073289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.073289 (E_RNA) where: Base-Base interactions energy: -578.575 where: short stacking energy: -245.737 Base-Backbone interact. energy: 1.305 local terms energy: -267.803371 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -67.070 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: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -981.827357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.827357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.627357 (E_RNA) where: Base-Base interactions energy: -573.392 where: short stacking energy: -244.129 Base-Backbone interact. energy: 7.101 local terms energy: -273.336273 where: bonds (distance) C4'-P energy: -56.013 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -68.494 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: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -939.326232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.326232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.326232 (E_RNA) where: Base-Base interactions energy: -542.632 where: short stacking energy: -226.346 Base-Backbone interact. energy: 4.756 local terms energy: -257.450401 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -68.247 Dist. restrs. and SS energy: -144.000 (S_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: 32 Temperature: 1.100000 Total energy: -888.514333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.514333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.514333 (E_RNA) where: Base-Base interactions energy: -521.085 where: short stacking energy: -222.163 Base-Backbone interact. energy: 4.483 local terms energy: -263.912183 where: bonds (distance) C4'-P energy: -55.765 bonds (distance) P-C4' energy: -56.503 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -67.489 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: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -824.581630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.581630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.781630 (E_RNA) where: Base-Base interactions energy: -464.012 where: short stacking energy: -185.236 Base-Backbone interact. energy: -1.733 local terms energy: -231.036175 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -44.350 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: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -722.871326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.871326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.271326 (E_RNA) where: Base-Base interactions energy: -431.691 where: short stacking energy: -176.600 Base-Backbone interact. energy: 0.470 local terms energy: -216.049828 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -643.347978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.347978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.147978 (E_RNA) where: Base-Base interactions energy: -372.299 where: short stacking energy: -149.922 Base-Backbone interact. energy: 2.987 local terms energy: -185.835891 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -544.704638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.704638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.904638 (E_RNA) where: Base-Base interactions energy: -275.820 where: short stacking energy: -111.322 Base-Backbone interact. energy: 3.261 local terms energy: -198.345258 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -22.951 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: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -502.602800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.602800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.202800 (E_RNA) where: Base-Base interactions energy: -256.063 where: short stacking energy: -113.536 Base-Backbone interact. energy: -1.073 local terms energy: -168.067225 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -25.687 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: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1047.551866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.551866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.151866 (E_RNA) where: Base-Base interactions energy: -622.480 where: short stacking energy: -273.549 Base-Backbone interact. energy: 2.609 local terms energy: -287.281062 where: bonds (distance) C4'-P energy: -55.170 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -59.042 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -80.224 Dist. restrs. and SS energy: -140.400 (S_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: 33 Temperature: 0.950000 Total energy: -1000.433711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.433711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.433711 (E_RNA) where: Base-Base interactions energy: -583.027 where: short stacking energy: -236.782 Base-Backbone interact. energy: -1.191 local terms energy: -272.216092 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -48.677 tors. eta vs tors. theta energy: -64.551 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: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -979.683941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.683941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.283941 (E_RNA) where: Base-Base interactions energy: -572.528 where: short stacking energy: -254.012 Base-Backbone interact. energy: -1.695 local terms energy: -265.060096 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -66.079 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -70.156 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: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -955.045838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.045838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.645838 (E_RNA) where: Base-Base interactions energy: -545.799 where: short stacking energy: -234.661 Base-Backbone interact. energy: -0.989 local terms energy: -267.858299 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -70.503 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -891.504287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.504287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.504287 (E_RNA) where: Base-Base interactions energy: -539.647 where: short stacking energy: -230.789 Base-Backbone interact. energy: 0.662 local terms energy: -235.519273 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -59.925 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -60.226 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: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -811.389895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.389895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.789895 (E_RNA) where: Base-Base interactions energy: -484.494 where: short stacking energy: -188.886 Base-Backbone interact. energy: -1.824 local terms energy: -195.471778 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -39.379 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: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -743.038604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.038604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.838604 (E_RNA) where: Base-Base interactions energy: -427.916 where: short stacking energy: -183.990 Base-Backbone interact. energy: -1.757 local terms energy: -234.166310 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -640.122641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.122641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.122641 (E_RNA) where: Base-Base interactions energy: -356.446 where: short stacking energy: -139.307 Base-Backbone interact. energy: 0.280 local terms energy: -175.956569 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -12.868 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: 33 Temperature: 1.300000 Total energy: -523.364845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.364845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.964845 (E_RNA) where: Base-Base interactions energy: -275.214 where: short stacking energy: -134.813 Base-Backbone interact. energy: 0.512 local terms energy: -171.262830 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -17.811 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: 33 Temperature: 1.350000 Total energy: -521.408519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.408519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.408519 (E_RNA) where: Base-Base interactions energy: -260.627 where: short stacking energy: -105.020 Base-Backbone interact. energy: -0.765 local terms energy: -188.016423 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -18.305 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: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1062.133028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.133028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.333028 (E_RNA) where: Base-Base interactions energy: -637.823 where: short stacking energy: -279.749 Base-Backbone interact. energy: -0.023 local terms energy: -287.487124 where: bonds (distance) C4'-P energy: -59.341 bonds (distance) P-C4' energy: -59.519 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -78.737 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1010.402170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.402170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.202170 (E_RNA) where: Base-Base interactions energy: -581.488 where: short stacking energy: -243.431 Base-Backbone interact. energy: -0.932 local terms energy: -285.782161 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -64.503 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -73.256 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: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -979.476490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.476490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.076490 (E_RNA) where: Base-Base interactions energy: -583.900 where: short stacking energy: -240.038 Base-Backbone interact. energy: 0.926 local terms energy: -256.102837 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -61.939 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -74.635 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: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -927.158242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.158242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.958242 (E_RNA) where: Base-Base interactions energy: -523.936 where: short stacking energy: -206.133 Base-Backbone interact. energy: -0.619 local terms energy: -260.402856 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -61.396 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -62.579 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: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -898.671167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.671167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.271167 (E_RNA) where: Base-Base interactions energy: -527.417 where: short stacking energy: -216.084 Base-Backbone interact. energy: -0.471 local terms energy: -257.383105 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -64.562 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: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -832.116066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.116066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.516066 (E_RNA) where: Base-Base interactions energy: -473.103 where: short stacking energy: -188.752 Base-Backbone interact. energy: 3.443 local terms energy: -232.856296 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -61.768 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -36.005 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: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -760.942596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.942596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.742596 (E_RNA) where: Base-Base interactions energy: -457.054 where: short stacking energy: -193.039 Base-Backbone interact. energy: -1.287 local terms energy: -223.401222 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -54.558 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -639.595209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.595209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.995209 (E_RNA) where: Base-Base interactions energy: -332.012 where: short stacking energy: -133.618 Base-Backbone interact. energy: -0.374 local terms energy: -204.609258 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -30.915 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: 34 Temperature: 1.300000 Total energy: -565.394311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.394311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.794311 (E_RNA) where: Base-Base interactions energy: -306.066 where: short stacking energy: -140.126 Base-Backbone interact. energy: -2.620 local terms energy: -181.108663 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -20.237 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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -494.976402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.976402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.576402 (E_RNA) where: Base-Base interactions energy: -240.107 where: short stacking energy: -105.880 Base-Backbone interact. energy: -1.133 local terms energy: -176.337007 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -13.083 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: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1054.852208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.852208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.852208 (E_RNA) where: Base-Base interactions energy: -627.165 where: short stacking energy: -277.003 Base-Backbone interact. energy: 0.609 local terms energy: -284.296424 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -64.803 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -77.881 Dist. restrs. and SS energy: -144.000 (S_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: 35 Temperature: 0.950000 Total energy: -1025.557657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.557657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.557657 (E_RNA) where: Base-Base interactions energy: -585.642 where: short stacking energy: -253.107 Base-Backbone interact. energy: -0.977 local terms energy: -294.938374 where: bonds (distance) C4'-P energy: -55.063 bonds (distance) P-C4' energy: -60.840 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -77.918 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: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -962.657109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.657109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.457109 (E_RNA) where: Base-Base interactions energy: -565.839 where: short stacking energy: -234.244 Base-Backbone interact. energy: -1.358 local terms energy: -253.259793 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -42.093 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: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -945.073839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.073839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.673839 (E_RNA) where: Base-Base interactions energy: -565.367 where: short stacking energy: -236.689 Base-Backbone interact. energy: -2.005 local terms energy: -264.302344 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -70.504 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: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -908.231369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.231369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.831369 (E_RNA) where: Base-Base interactions energy: -507.854 where: short stacking energy: -218.854 Base-Backbone interact. energy: -0.831 local terms energy: -259.145951 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -61.542 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -792.962112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.962112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.962112 (E_RNA) where: Base-Base interactions energy: -448.000 where: short stacking energy: -175.377 Base-Backbone interact. energy: 0.675 local terms energy: -210.636711 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: -135.000 (S_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: 35 Temperature: 1.200000 Total energy: -776.405088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.405088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.205088 (E_RNA) where: Base-Base interactions energy: -461.494 where: short stacking energy: -192.961 Base-Backbone interact. energy: -0.527 local terms energy: -235.184362 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -572.199258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.199258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.799258 (E_RNA) where: Base-Base interactions energy: -294.096 where: short stacking energy: -124.233 Base-Backbone interact. energy: -0.973 local terms energy: -199.730781 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -55.203 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -588.059104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.059104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.659104 (E_RNA) where: Base-Base interactions energy: -317.714 where: short stacking energy: -127.319 Base-Backbone interact. energy: -0.069 local terms energy: -165.875511 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -12.243 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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -508.961788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.961788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.561788 (E_RNA) where: Base-Base interactions energy: -240.059 where: short stacking energy: -103.951 Base-Backbone interact. energy: -2.037 local terms energy: -189.466042 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -12.932 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: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1051.085709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.085709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.085709 (E_RNA) where: Base-Base interactions energy: -608.112 where: short stacking energy: -259.699 Base-Backbone interact. energy: -0.117 local terms energy: -298.855923 where: bonds (distance) C4'-P energy: -56.008 bonds (distance) P-C4' energy: -59.097 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -81.318 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: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1003.037000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.037000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.837000 (E_RNA) where: Base-Base interactions energy: -596.585 where: short stacking energy: -244.608 Base-Backbone interact. energy: -0.625 local terms energy: -263.627604 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -40.409 tors. eta vs tors. theta energy: -67.906 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: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -973.094482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.094482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.894482 (E_RNA) where: Base-Base interactions energy: -570.727 where: short stacking energy: -235.115 Base-Backbone interact. energy: -0.445 local terms energy: -259.722553 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -63.373 Dist. restrs. and SS energy: -142.200 (S_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: 36 Temperature: 1.050000 Total energy: -939.322325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.322325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.522325 (E_RNA) where: Base-Base interactions energy: -570.811 where: short stacking energy: -226.249 Base-Backbone interact. energy: 0.754 local terms energy: -259.465959 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -75.887 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: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -923.986447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.986447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.586447 (E_RNA) where: Base-Base interactions energy: -517.854 where: short stacking energy: -219.782 Base-Backbone interact. energy: -0.518 local terms energy: -265.214480 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -62.370 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -63.374 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: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -817.115034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.115034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.915034 (E_RNA) where: Base-Base interactions energy: -442.176 where: short stacking energy: -169.726 Base-Backbone interact. energy: -2.770 local terms energy: -238.969004 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -60.177 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -43.648 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: 36 Temperature: 1.200000 Total energy: -771.718752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.718752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.318752 (E_RNA) where: Base-Base interactions energy: -462.679 where: short stacking energy: -217.629 Base-Backbone interact. energy: 1.681 local terms energy: -233.320251 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -57.170 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: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -618.309755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.309755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.909755 (E_RNA) where: Base-Base interactions energy: -345.673 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.318 local terms energy: -194.919081 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -574.646212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.646212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.646212 (E_RNA) where: Base-Base interactions energy: -300.180 where: short stacking energy: -122.101 Base-Backbone interact. energy: -2.484 local terms energy: -172.981427 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -507.555205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.555205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.355205 (E_RNA) where: Base-Base interactions energy: -252.936 where: short stacking energy: -98.090 Base-Backbone interact. energy: -1.427 local terms energy: -173.991962 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -11.943 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: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1065.219188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.219188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.819188 (E_RNA) where: Base-Base interactions energy: -626.155 where: short stacking energy: -275.786 Base-Backbone interact. energy: -0.837 local terms energy: -297.827833 where: bonds (distance) C4'-P energy: -52.887 bonds (distance) P-C4' energy: -58.742 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -82.083 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: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1008.473340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.473340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.273340 (E_RNA) where: Base-Base interactions energy: -581.088 where: short stacking energy: -239.236 Base-Backbone interact. energy: -1.133 local terms energy: -284.052244 where: bonds (distance) C4'-P energy: -61.192 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -74.638 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -974.135055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.135055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.535055 (E_RNA) where: Base-Base interactions energy: -561.845 where: short stacking energy: -243.549 Base-Backbone interact. energy: -0.872 local terms energy: -272.817790 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -70.649 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -958.584294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.584294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.984294 (E_RNA) where: Base-Base interactions energy: -550.956 where: short stacking energy: -237.712 Base-Backbone interact. energy: -1.146 local terms energy: -267.881471 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -70.431 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -906.716441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.716441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.316441 (E_RNA) where: Base-Base interactions energy: -549.309 where: short stacking energy: -228.050 Base-Backbone interact. energy: -0.927 local terms energy: -243.080345 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -59.100 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -71.683 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: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -788.825579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.825579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.625579 (E_RNA) where: Base-Base interactions energy: -468.135 where: short stacking energy: -207.423 Base-Backbone interact. energy: -0.805 local terms energy: -240.685661 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -55.843 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -802.602467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.602467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.802467 (E_RNA) where: Base-Base interactions energy: -465.033 where: short stacking energy: -172.688 Base-Backbone interact. energy: 0.781 local terms energy: -210.550280 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -42.197 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: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -631.458173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.458173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.258173 (E_RNA) where: Base-Base interactions energy: -339.927 where: short stacking energy: -145.928 Base-Backbone interact. energy: -0.558 local terms energy: -184.772863 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -23.215 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: 37 Temperature: 1.300000 Total energy: -540.039339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.039339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.839339 (E_RNA) where: Base-Base interactions energy: -271.284 where: short stacking energy: -115.523 Base-Backbone interact. energy: 0.117 local terms energy: -189.672517 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -56.839 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -14.203 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: 37 Temperature: 1.350000 Total energy: -518.329930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.329930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.729930 (E_RNA) where: Base-Base interactions energy: -281.757 where: short stacking energy: -131.402 Base-Backbone interact. energy: -0.702 local terms energy: -160.270607 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1059.647347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.647347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.647347 (E_RNA) where: Base-Base interactions energy: -621.140 where: short stacking energy: -276.498 Base-Backbone interact. energy: 0.587 local terms energy: -295.093755 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -44.284 tors. eta vs tors. theta energy: -87.690 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: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1021.030311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.030311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.830311 (E_RNA) where: Base-Base interactions energy: -586.446 where: short stacking energy: -241.312 Base-Backbone interact. energy: -3.129 local terms energy: -289.255415 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -59.486 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -76.692 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: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -993.286178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.286178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.286178 (E_RNA) where: Base-Base interactions energy: -586.366 where: short stacking energy: -252.546 Base-Backbone interact. energy: -0.555 local terms energy: -262.365186 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -75.705 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -935.156363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.156363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.156363 (E_RNA) where: Base-Base interactions energy: -549.805 where: short stacking energy: -239.775 Base-Backbone interact. energy: -0.081 local terms energy: -241.270203 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -68.280 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: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -891.945148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.945148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.745148 (E_RNA) where: Base-Base interactions energy: -539.624 where: short stacking energy: -216.676 Base-Backbone interact. energy: -1.678 local terms energy: -244.443180 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -55.682 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -61.652 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: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -763.694042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.694042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.694042 (E_RNA) where: Base-Base interactions energy: -445.018 where: short stacking energy: -183.773 Base-Backbone interact. energy: 0.549 local terms energy: -238.225317 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -49.623 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: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -833.072399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.072399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.872399 (E_RNA) where: Base-Base interactions energy: -485.214 where: short stacking energy: -194.538 Base-Backbone interact. energy: -1.789 local terms energy: -203.870278 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -50.276 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: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -630.455142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.455142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.255142 (E_RNA) where: Base-Base interactions energy: -334.237 where: short stacking energy: -130.474 Base-Backbone interact. energy: -1.155 local terms energy: -188.862409 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -23.130 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: 38 Temperature: 1.300000 Total energy: -561.905160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.905160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.705160 (E_RNA) where: Base-Base interactions energy: -313.622 where: short stacking energy: -136.917 Base-Backbone interact. energy: -0.530 local terms energy: -168.552855 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -30.115 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: 38 Temperature: 1.350000 Total energy: -516.335631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.335631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.935631 (E_RNA) where: Base-Base interactions energy: -267.745 where: short stacking energy: -116.989 Base-Backbone interact. energy: -0.707 local terms energy: -170.483590 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -9.595 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: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1052.811133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.811133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.411133 (E_RNA) where: Base-Base interactions energy: -609.154 where: short stacking energy: -264.257 Base-Backbone interact. energy: 0.766 local terms energy: -304.023136 where: bonds (distance) C4'-P energy: -58.530 bonds (distance) P-C4' energy: -61.069 flat angles C4'-P-C4' energy: -59.232 flat angles P-C4'-P energy: -46.426 tors. eta vs tors. theta energy: -78.767 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1017.467072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.467072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.067072 (E_RNA) where: Base-Base interactions energy: -595.207 where: short stacking energy: -262.490 Base-Backbone interact. energy: -3.281 local terms energy: -278.579044 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -55.054 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -75.942 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -996.011695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.011695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.011695 (E_RNA) where: Base-Base interactions energy: -572.272 where: short stacking energy: -235.136 Base-Backbone interact. energy: -1.112 local terms energy: -278.628481 where: bonds (distance) C4'-P energy: -60.011 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -69.652 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -949.362218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.362218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.162218 (E_RNA) where: Base-Base interactions energy: -538.699 where: short stacking energy: -228.441 Base-Backbone interact. energy: -0.665 local terms energy: -267.798873 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -67.571 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: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -887.821130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.821130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.421130 (E_RNA) where: Base-Base interactions energy: -520.195 where: short stacking energy: -224.269 Base-Backbone interact. energy: -0.296 local terms energy: -253.929481 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -72.738 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: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -858.889605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.889605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.689605 (E_RNA) where: Base-Base interactions energy: -486.390 where: short stacking energy: -191.068 Base-Backbone interact. energy: -1.776 local terms energy: -228.524315 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -49.616 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: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -715.832160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.832160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.632160 (E_RNA) where: Base-Base interactions energy: -411.585 where: short stacking energy: -168.532 Base-Backbone interact. energy: -1.929 local terms energy: -223.117690 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -653.682231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.682231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.482231 (E_RNA) where: Base-Base interactions energy: -352.435 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.320 local terms energy: -194.726628 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -37.401 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: 39 Temperature: 1.300000 Total energy: -568.887450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.887450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.287450 (E_RNA) where: Base-Base interactions energy: -298.157 where: short stacking energy: -129.523 Base-Backbone interact. energy: -1.534 local terms energy: -193.596450 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -61.662 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -15.184 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: 39 Temperature: 1.350000 Total energy: -484.880962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.880962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.880962 (E_RNA) where: Base-Base interactions energy: -241.197 where: short stacking energy: -91.907 Base-Backbone interact. energy: -2.109 local terms energy: -160.575128 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: 0.165 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1052.153059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.153059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.153059 (E_RNA) where: Base-Base interactions energy: -623.101 where: short stacking energy: -267.948 Base-Backbone interact. energy: -0.907 local terms energy: -284.144961 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -79.048 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: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1003.411133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.411133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.411133 (E_RNA) where: Base-Base interactions energy: -584.345 where: short stacking energy: -256.655 Base-Backbone interact. energy: -2.694 local terms energy: -272.372233 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -59.542 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -34.370 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: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1001.890472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.890472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.490472 (E_RNA) where: Base-Base interactions energy: -603.242 where: short stacking energy: -255.025 Base-Backbone interact. energy: -0.748 local terms energy: -257.500841 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -69.954 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -971.252577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.252577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.052577 (E_RNA) where: Base-Base interactions energy: -559.205 where: short stacking energy: -236.064 Base-Backbone interact. energy: -0.761 local terms energy: -269.086132 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -53.980 flat angles C4'-P-C4' energy: -56.304 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -70.515 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: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -882.559498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.559498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.559498 (E_RNA) where: Base-Base interactions energy: -503.535 where: short stacking energy: -202.971 Base-Backbone interact. energy: 0.289 local terms energy: -235.313794 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -891.779467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.779467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.579467 (E_RNA) where: Base-Base interactions energy: -544.999 where: short stacking energy: -221.408 Base-Backbone interact. energy: -0.614 local terms energy: -239.966622 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -63.000 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: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -732.059172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.059172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.459172 (E_RNA) where: Base-Base interactions energy: -423.055 where: short stacking energy: -177.258 Base-Backbone interact. energy: -0.840 local terms energy: -232.564931 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -60.003 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -659.057597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.057597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.857597 (E_RNA) where: Base-Base interactions energy: -362.758 where: short stacking energy: -149.621 Base-Backbone interact. energy: 0.138 local terms energy: -190.237323 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -30.522 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: 40 Temperature: 1.300000 Total energy: -570.309059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.309059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.509059 (E_RNA) where: Base-Base interactions energy: -288.552 where: short stacking energy: -120.436 Base-Backbone interact. energy: -2.052 local terms energy: -196.904566 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -31.948 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: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -480.583438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.583438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.383438 (E_RNA) where: Base-Base interactions energy: -252.687 where: short stacking energy: -110.710 Base-Backbone interact. energy: 1.364 local terms energy: -150.060348 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -11.444 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: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1058.690842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.690842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.690842 (E_RNA) where: Base-Base interactions energy: -629.949 where: short stacking energy: -272.403 Base-Backbone interact. energy: 0.570 local terms energy: -285.311059 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -56.857 flat angles P-C4'-P energy: -45.812 tors. eta vs tors. theta energy: -79.448 Dist. restrs. and SS energy: -144.000 (S_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: 41 Temperature: 0.950000 Total energy: -1018.477283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.477283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.877283 (E_RNA) where: Base-Base interactions energy: -597.049 where: short stacking energy: -256.692 Base-Backbone interact. energy: -1.330 local terms energy: -281.497742 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -64.461 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -72.643 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: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -996.900526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.900526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.900526 (E_RNA) where: Base-Base interactions energy: -580.834 where: short stacking energy: -251.628 Base-Backbone interact. energy: -2.111 local terms energy: -269.954991 where: bonds (distance) C4'-P energy: -58.450 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -65.517 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -73.627 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: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -957.844982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.844982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.844982 (E_RNA) where: Base-Base interactions energy: -543.946 where: short stacking energy: -237.896 Base-Backbone interact. energy: -1.832 local terms energy: -268.066263 where: bonds (distance) C4'-P energy: -53.852 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -63.800 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: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -893.484504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.484504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.884504 (E_RNA) where: Base-Base interactions energy: -499.443 where: short stacking energy: -207.356 Base-Backbone interact. energy: 0.888 local terms energy: -256.329680 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -61.988 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: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -882.887574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.887574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.687574 (E_RNA) where: Base-Base interactions energy: -519.690 where: short stacking energy: -219.439 Base-Backbone interact. energy: -0.368 local terms energy: -247.629924 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -65.550 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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -769.978157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.978157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.578157 (E_RNA) where: Base-Base interactions energy: -459.892 where: short stacking energy: -195.592 Base-Backbone interact. energy: 0.175 local terms energy: -232.860679 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -57.964 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: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -660.519061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.519061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.519061 (E_RNA) where: Base-Base interactions energy: -360.862 where: short stacking energy: -157.705 Base-Backbone interact. energy: 0.709 local terms energy: -192.365237 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -25.874 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: 41 Temperature: 1.300000 Total energy: -531.139038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.139038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.939038 (E_RNA) where: Base-Base interactions energy: -265.121 where: short stacking energy: -127.500 Base-Backbone interact. energy: -0.295 local terms energy: -186.522785 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -19.777 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: 41 Temperature: 1.350000 Total energy: -488.138486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.138486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.538486 (E_RNA) where: Base-Base interactions energy: -251.893 where: short stacking energy: -108.893 Base-Backbone interact. energy: 2.856 local terms energy: -163.501318 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1032.357611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.357611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.157611 (E_RNA) where: Base-Base interactions energy: -612.059 where: short stacking energy: -263.252 Base-Backbone interact. energy: 0.430 local terms energy: -278.528623 where: bonds (distance) C4'-P energy: -53.784 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -60.241 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -76.192 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: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1029.407318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.407318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.207318 (E_RNA) where: Base-Base interactions energy: -607.672 where: short stacking energy: -253.621 Base-Backbone interact. energy: -1.220 local terms energy: -278.315818 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -70.293 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: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -991.167794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.167794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.967794 (E_RNA) where: Base-Base interactions energy: -573.214 where: short stacking energy: -245.477 Base-Backbone interact. energy: -1.642 local terms energy: -274.112430 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -35.506 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: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -945.765838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.765838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.765838 (E_RNA) where: Base-Base interactions energy: -561.583 where: short stacking energy: -236.900 Base-Backbone interact. energy: 0.668 local terms energy: -249.850793 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -56.324 Dist. restrs. and SS energy: -135.000 (S_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: 42 Temperature: 1.100000 Total energy: -888.630397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.630397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.430397 (E_RNA) where: Base-Base interactions energy: -497.711 where: short stacking energy: -192.909 Base-Backbone interact. energy: -0.357 local terms energy: -248.362536 where: bonds (distance) C4'-P energy: -51.801 bonds (distance) P-C4' energy: -60.827 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -53.312 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: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -839.184882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.184882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.384882 (E_RNA) where: Base-Base interactions energy: -490.255 where: short stacking energy: -190.802 Base-Backbone interact. energy: -2.969 local terms energy: -236.161378 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -713.907087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.907087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.707087 (E_RNA) where: Base-Base interactions energy: -418.558 where: short stacking energy: -178.530 Base-Backbone interact. energy: 0.880 local terms energy: -217.029313 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -631.210911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.210911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.610911 (E_RNA) where: Base-Base interactions energy: -318.473 where: short stacking energy: -128.158 Base-Backbone interact. energy: -0.703 local terms energy: -209.435214 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -56.014 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -30.550 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: 42 Temperature: 1.300000 Total energy: -557.629304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.629304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.229304 (E_RNA) where: Base-Base interactions energy: -314.859 where: short stacking energy: -137.327 Base-Backbone interact. energy: -0.919 local terms energy: -164.451405 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -56.041 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -22.282 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: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -504.252106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.252106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.652106 (E_RNA) where: Base-Base interactions energy: -265.544 where: short stacking energy: -110.779 Base-Backbone interact. energy: 0.777 local terms energy: -163.885087 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1033.156310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.156310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.156310 (E_RNA) where: Base-Base interactions energy: -605.450 where: short stacking energy: -257.718 Base-Backbone interact. energy: -1.084 local terms energy: -282.622314 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -55.551 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -45.787 tors. eta vs tors. theta energy: -67.911 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1028.585116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.585116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.385116 (E_RNA) where: Base-Base interactions energy: -609.424 where: short stacking energy: -249.146 Base-Backbone interact. energy: 3.241 local terms energy: -280.202351 where: bonds (distance) C4'-P energy: -54.935 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -76.786 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -986.637587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.637587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.437587 (E_RNA) where: Base-Base interactions energy: -571.328 where: short stacking energy: -252.599 Base-Backbone interact. energy: -1.138 local terms energy: -271.971674 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -73.904 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: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -948.428846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.428846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.628846 (E_RNA) where: Base-Base interactions energy: -554.010 where: short stacking energy: -225.731 Base-Backbone interact. energy: -0.419 local terms energy: -257.199994 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -44.874 tors. eta vs tors. theta energy: -62.078 Dist. restrs. and SS energy: -136.800 (S_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: 43 Temperature: 1.100000 Total energy: -894.784552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.784552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.184552 (E_RNA) where: Base-Base interactions energy: -499.897 where: short stacking energy: -212.301 Base-Backbone interact. energy: 0.406 local terms energy: -256.693767 where: bonds (distance) C4'-P energy: -56.893 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -61.111 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: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -809.295471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.295471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.895471 (E_RNA) where: Base-Base interactions energy: -467.354 where: short stacking energy: -208.613 Base-Backbone interact. energy: 0.936 local terms energy: -238.477678 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -57.209 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -54.923 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -712.967838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.967838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.367838 (E_RNA) where: Base-Base interactions energy: -436.234 where: short stacking energy: -202.645 Base-Backbone interact. energy: -0.617 local terms energy: -200.516281 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -658.912427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.912427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.712427 (E_RNA) where: Base-Base interactions energy: -366.887 where: short stacking energy: -163.822 Base-Backbone interact. energy: -2.040 local terms energy: -183.785236 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -31.159 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: 43 Temperature: 1.300000 Total energy: -525.402942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.402942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.002942 (E_RNA) where: Base-Base interactions energy: -271.981 where: short stacking energy: -104.368 Base-Backbone interact. energy: -1.402 local terms energy: -174.620050 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -23.307 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: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -557.870589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.870589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.070589 (E_RNA) where: Base-Base interactions energy: -305.816 where: short stacking energy: -130.231 Base-Backbone interact. energy: -1.413 local terms energy: -176.842078 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -19.628 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: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1060.914747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.914747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.914747 (E_RNA) where: Base-Base interactions energy: -612.483 where: short stacking energy: -270.035 Base-Backbone interact. energy: 0.382 local terms energy: -304.814041 where: bonds (distance) C4'-P energy: -59.189 bonds (distance) P-C4' energy: -58.467 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -44.692 tors. eta vs tors. theta energy: -79.931 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: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1025.913069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.913069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.513069 (E_RNA) where: Base-Base interactions energy: -597.647 where: short stacking energy: -253.592 Base-Backbone interact. energy: -1.454 local terms energy: -286.412354 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -72.362 Dist. restrs. and SS energy: -140.400 (S_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: 44 Temperature: 1.000000 Total energy: -1002.915445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.915445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.515445 (E_RNA) where: Base-Base interactions energy: -573.120 where: short stacking energy: -243.882 Base-Backbone interact. energy: -3.343 local terms energy: -286.052783 where: bonds (distance) C4'-P energy: -63.156 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -72.872 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: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -973.548093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.548093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.148093 (E_RNA) where: Base-Base interactions energy: -583.499 where: short stacking energy: -254.705 Base-Backbone interact. energy: -0.661 local terms energy: -248.988574 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -58.208 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -64.727 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: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -887.082801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.082801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.082801 (E_RNA) where: Base-Base interactions energy: -513.769 where: short stacking energy: -217.577 Base-Backbone interact. energy: -1.000 local terms energy: -237.314026 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: -135.000 (S_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: 44 Temperature: 1.150000 Total energy: -809.756684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.756684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.956684 (E_RNA) where: Base-Base interactions energy: -460.719 where: short stacking energy: -180.378 Base-Backbone interact. energy: -2.546 local terms energy: -227.691447 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -54.208 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: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -741.813858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.813858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.413858 (E_RNA) where: Base-Base interactions energy: -429.371 where: short stacking energy: -193.458 Base-Backbone interact. energy: -1.343 local terms energy: -233.699564 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -53.018 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: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -693.556587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.556587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.956587 (E_RNA) where: Base-Base interactions energy: -381.131 where: short stacking energy: -157.311 Base-Backbone interact. energy: 0.530 local terms energy: -210.355794 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -37.837 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: 44 Temperature: 1.300000 Total energy: -543.771472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.771472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.371472 (E_RNA) where: Base-Base interactions energy: -298.465 where: short stacking energy: -126.111 Base-Backbone interact. energy: 1.378 local terms energy: -169.284892 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -18.090 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: 44 Temperature: 1.350000 Total energy: -543.638803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.638803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.638803 (E_RNA) where: Base-Base interactions energy: -282.558 where: short stacking energy: -136.472 Base-Backbone interact. energy: -0.668 local terms energy: -188.411906 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -28.030 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: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1063.612459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.612459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.412459 (E_RNA) where: Base-Base interactions energy: -637.833 where: short stacking energy: -283.493 Base-Backbone interact. energy: 0.558 local terms energy: -284.137480 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -47.585 tors. eta vs tors. theta energy: -82.027 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: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1034.417510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.417510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.017510 (E_RNA) where: Base-Base interactions energy: -620.580 where: short stacking energy: -270.023 Base-Backbone interact. energy: 1.231 local terms energy: -274.668559 where: bonds (distance) C4'-P energy: -57.800 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -59.565 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -78.670 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -997.793911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.793911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.793911 (E_RNA) where: Base-Base interactions energy: -593.872 where: short stacking energy: -242.996 Base-Backbone interact. energy: -1.707 local terms energy: -258.214626 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -77.094 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: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -952.467686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.467686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.067686 (E_RNA) where: Base-Base interactions energy: -539.502 where: short stacking energy: -225.065 Base-Backbone interact. energy: -0.387 local terms energy: -272.178637 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -58.622 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -65.386 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -933.299590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.299590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.899590 (E_RNA) where: Base-Base interactions energy: -532.445 where: short stacking energy: -224.090 Base-Backbone interact. energy: -0.786 local terms energy: -259.668086 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -59.899 Dist. restrs. and SS energy: -140.400 (S_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: 45 Temperature: 1.150000 Total energy: -874.569512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.569512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.369512 (E_RNA) where: Base-Base interactions energy: -510.554 where: short stacking energy: -207.202 Base-Backbone interact. energy: -1.279 local terms energy: -238.536731 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -56.977 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: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -714.146842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.146842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.946842 (E_RNA) where: Base-Base interactions energy: -410.957 where: short stacking energy: -199.891 Base-Backbone interact. energy: -0.179 local terms energy: -223.810184 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -57.503 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -684.850442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.850442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.250442 (E_RNA) where: Base-Base interactions energy: -364.964 where: short stacking energy: -140.375 Base-Backbone interact. energy: -1.152 local terms energy: -216.134768 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -32.094 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: 45 Temperature: 1.300000 Total energy: -531.978935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.978935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.578935 (E_RNA) where: Base-Base interactions energy: -260.975 where: short stacking energy: -119.478 Base-Backbone interact. energy: -1.423 local terms energy: -192.180883 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -56.041 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -17.782 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: 45 Temperature: 1.350000 Total energy: -529.358272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.358272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.158272 (E_RNA) where: Base-Base interactions energy: -270.829 where: short stacking energy: -112.955 Base-Backbone interact. energy: 0.213 local terms energy: -179.541985 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -15.108 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: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1056.355381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.355381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.955381 (E_RNA) where: Base-Base interactions energy: -621.623 where: short stacking energy: -279.131 Base-Backbone interact. energy: 0.230 local terms energy: -294.562410 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -63.017 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -81.941 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: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1005.647374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.647374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.647374 (E_RNA) where: Base-Base interactions energy: -585.722 where: short stacking energy: -264.933 Base-Backbone interact. energy: -1.666 local terms energy: -274.260234 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -63.797 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -77.876 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: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -938.337667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.337667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.137667 (E_RNA) where: Base-Base interactions energy: -549.400 where: short stacking energy: -232.003 Base-Backbone interact. energy: 2.351 local terms energy: -249.089523 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -56.546 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -62.847 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -993.859516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.859516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.459516 (E_RNA) where: Base-Base interactions energy: -579.885 where: short stacking energy: -232.253 Base-Backbone interact. energy: -1.824 local terms energy: -271.751482 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -72.439 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -933.672254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.672254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.472254 (E_RNA) where: Base-Base interactions energy: -551.907 where: short stacking energy: -225.555 Base-Backbone interact. energy: 0.471 local terms energy: -240.036784 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -67.255 Dist. restrs. and SS energy: -142.200 (S_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: 46 Temperature: 1.150000 Total energy: -849.841490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.841490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.241490 (E_RNA) where: Base-Base interactions energy: -475.249 where: short stacking energy: -192.757 Base-Backbone interact. energy: -0.240 local terms energy: -244.752265 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -57.787 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -51.378 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: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -758.513420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.513420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.313420 (E_RNA) where: Base-Base interactions energy: -455.748 where: short stacking energy: -205.426 Base-Backbone interact. energy: -1.398 local terms energy: -222.167801 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -667.414736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.414736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.414736 (E_RNA) where: Base-Base interactions energy: -371.812 where: short stacking energy: -155.510 Base-Backbone interact. energy: 0.462 local terms energy: -188.064008 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -20.231 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: 46 Temperature: 1.300000 Total energy: -535.222850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.222850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.022850 (E_RNA) where: Base-Base interactions energy: -274.046 where: short stacking energy: -121.816 Base-Backbone interact. energy: 4.511 local terms energy: -186.487849 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -19.764 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: 46 Temperature: 1.350000 Total energy: -519.906171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.906171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.506171 (E_RNA) where: Base-Base interactions energy: -274.883 where: short stacking energy: -108.678 Base-Backbone interact. energy: 1.858 local terms energy: -169.480583 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -20.699 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: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1059.666492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.666492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.466492 (E_RNA) where: Base-Base interactions energy: -629.005 where: short stacking energy: -279.026 Base-Backbone interact. energy: 1.250 local terms energy: -289.711978 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -64.728 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -82.474 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: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1015.996717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.996717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.996717 (E_RNA) where: Base-Base interactions energy: -601.722 where: short stacking energy: -273.515 Base-Backbone interact. energy: -0.804 local terms energy: -269.471351 where: bonds (distance) C4'-P energy: -54.893 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -60.935 flat angles P-C4'-P energy: -28.424 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: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -959.542750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.542750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.142750 (E_RNA) where: Base-Base interactions energy: -560.917 where: short stacking energy: -246.464 Base-Backbone interact. energy: -2.699 local terms energy: -255.526600 where: bonds (distance) C4'-P energy: -54.101 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -60.335 flat angles P-C4'-P energy: -31.937 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: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -966.815133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.815133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.615133 (E_RNA) where: Base-Base interactions energy: -565.128 where: short stacking energy: -236.962 Base-Backbone interact. energy: -2.585 local terms energy: -256.902133 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -40.241 tors. eta vs tors. theta energy: -68.389 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: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -968.142229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.142229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.942229 (E_RNA) where: Base-Base interactions energy: -566.080 where: short stacking energy: -239.500 Base-Backbone interact. energy: -0.849 local terms energy: -259.013775 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -59.934 flat angles P-C4'-P energy: -38.136 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: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -735.069705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.069705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.469705 (E_RNA) where: Base-Base interactions energy: -440.787 where: short stacking energy: -175.546 Base-Backbone interact. energy: -0.903 local terms energy: -217.780005 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -854.397918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.397918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.597918 (E_RNA) where: Base-Base interactions energy: -492.918 where: short stacking energy: -202.105 Base-Backbone interact. energy: -2.154 local terms energy: -231.526756 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -59.993 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: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -669.547058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.547058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.547058 (E_RNA) where: Base-Base interactions energy: -355.249 where: short stacking energy: -152.515 Base-Backbone interact. energy: 2.251 local terms energy: -208.548963 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -32.597 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: 47 Temperature: 1.300000 Total energy: -513.634179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.634179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.034179 (E_RNA) where: Base-Base interactions energy: -257.079 where: short stacking energy: -120.103 Base-Backbone interact. energy: -0.040 local terms energy: -180.914815 where: bonds (distance) C4'-P energy: -52.881 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -13.931 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: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -521.525034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.525034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.925034 (E_RNA) where: Base-Base interactions energy: -251.508 where: short stacking energy: -95.857 Base-Backbone interact. energy: 3.621 local terms energy: -198.038088 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1072.154138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.154138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.954138 (E_RNA) where: Base-Base interactions energy: -639.971 where: short stacking energy: -284.036 Base-Backbone interact. energy: 6.219 local terms energy: -296.201741 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -63.065 flat angles P-C4'-P energy: -42.197 tors. eta vs tors. theta energy: -83.074 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: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1020.442003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.442003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.442003 (E_RNA) where: Base-Base interactions energy: -592.972 where: short stacking energy: -263.118 Base-Backbone interact. energy: -2.668 local terms energy: -280.802326 where: bonds (distance) C4'-P energy: -59.651 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -42.160 tors. eta vs tors. theta energy: -72.057 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: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -959.235800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.235800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.435800 (E_RNA) where: Base-Base interactions energy: -555.824 where: short stacking energy: -232.980 Base-Backbone interact. energy: -0.526 local terms energy: -266.085638 where: bonds (distance) C4'-P energy: -58.593 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -58.325 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -944.224022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.224022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.224022 (E_RNA) where: Base-Base interactions energy: -565.983 where: short stacking energy: -245.140 Base-Backbone interact. energy: -1.223 local terms energy: -233.017614 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -69.623 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: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -988.857878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.857878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.457878 (E_RNA) where: Base-Base interactions energy: -579.556 where: short stacking energy: -240.611 Base-Backbone interact. energy: 0.306 local terms energy: -269.207322 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -76.678 Dist. restrs. and SS energy: -140.400 (S_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: 48 Temperature: 1.150000 Total energy: -722.346295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.346295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.946295 (E_RNA) where: Base-Base interactions energy: -407.223 where: short stacking energy: -201.934 Base-Backbone interact. energy: 0.557 local terms energy: -238.280258 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -58.831 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -55.793 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: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -823.192622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.192622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.192622 (E_RNA) where: Base-Base interactions energy: -478.027 where: short stacking energy: -184.062 Base-Backbone interact. energy: 0.565 local terms energy: -219.730127 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -672.914211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.914211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.514211 (E_RNA) where: Base-Base interactions energy: -361.184 where: short stacking energy: -156.116 Base-Backbone interact. energy: 0.887 local terms energy: -208.217572 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -35.972 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: 48 Temperature: 1.300000 Total energy: -532.136871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.136871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.936871 (E_RNA) where: Base-Base interactions energy: -288.844 where: short stacking energy: -127.165 Base-Backbone interact. energy: -1.643 local terms energy: -162.450277 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -20.931 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: 48 Temperature: 1.350000 Total energy: -529.331893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.331893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.931893 (E_RNA) where: Base-Base interactions energy: -270.087 where: short stacking energy: -105.958 Base-Backbone interact. energy: 0.221 local terms energy: -173.066662 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -21.141 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: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1054.393410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.393410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.393410 (E_RNA) where: Base-Base interactions energy: -607.332 where: short stacking energy: -263.376 Base-Backbone interact. energy: -0.096 local terms energy: -302.965530 where: bonds (distance) C4'-P energy: -59.138 bonds (distance) P-C4' energy: -57.752 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -46.740 tors. eta vs tors. theta energy: -79.144 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: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1045.567231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.567231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.367231 (E_RNA) where: Base-Base interactions energy: -618.096 where: short stacking energy: -274.277 Base-Backbone interact. energy: -1.125 local terms energy: -284.146009 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -80.875 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: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -986.380795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.380795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.180795 (E_RNA) where: Base-Base interactions energy: -570.978 where: short stacking energy: -245.361 Base-Backbone interact. energy: -1.409 local terms energy: -271.793766 where: bonds (distance) C4'-P energy: -55.369 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -64.743 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -982.639655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.639655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.439655 (E_RNA) where: Base-Base interactions energy: -566.281 where: short stacking energy: -244.226 Base-Backbone interact. energy: -0.504 local terms energy: -273.653850 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -77.152 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: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -937.107393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.107393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.107393 (E_RNA) where: Base-Base interactions energy: -550.543 where: short stacking energy: -215.061 Base-Backbone interact. energy: -1.068 local terms energy: -241.496294 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -62.954 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: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -847.676796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.676796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.676796 (E_RNA) where: Base-Base interactions energy: -476.953 where: short stacking energy: -205.755 Base-Backbone interact. energy: -0.479 local terms energy: -235.244162 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -58.189 Dist. restrs. and SS energy: -135.000 (S_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: 49 Temperature: 1.200000 Total energy: -723.766400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.766400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.366400 (E_RNA) where: Base-Base interactions energy: -427.688 where: short stacking energy: -191.118 Base-Backbone interact. energy: -1.970 local terms energy: -216.708405 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -49.273 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: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -662.816689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.816689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.816689 (E_RNA) where: Base-Base interactions energy: -360.942 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.348 local terms energy: -193.526794 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -29.488 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: 49 Temperature: 1.300000 Total energy: -509.242088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.242088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.642088 (E_RNA) where: Base-Base interactions energy: -257.794 where: short stacking energy: -108.199 Base-Backbone interact. energy: 4.393 local terms energy: -180.241331 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -59.187 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -10.747 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: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -559.772092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.772092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.772092 (E_RNA) where: Base-Base interactions energy: -293.532 where: short stacking energy: -129.618 Base-Backbone interact. energy: -1.418 local terms energy: -174.822503 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1043.058158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.058158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.858158 (E_RNA) where: Base-Base interactions energy: -617.275 where: short stacking energy: -266.824 Base-Backbone interact. energy: -0.141 local terms energy: -283.442458 where: bonds (distance) C4'-P energy: -55.206 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -79.830 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1016.601678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.601678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.601678 (E_RNA) where: Base-Base interactions energy: -606.568 where: short stacking energy: -248.466 Base-Backbone interact. energy: -0.277 local terms energy: -265.755965 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -64.086 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -71.204 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1000.951856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.951856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.951856 (E_RNA) where: Base-Base interactions energy: -592.850 where: short stacking energy: -254.751 Base-Backbone interact. energy: -0.606 local terms energy: -263.496021 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -54.337 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -71.287 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -947.525940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.525940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.125940 (E_RNA) where: Base-Base interactions energy: -535.785 where: short stacking energy: -232.987 Base-Backbone interact. energy: 0.022 local terms energy: -271.362573 where: bonds (distance) C4'-P energy: -57.493 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -66.936 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -933.961970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.961970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.961970 (E_RNA) where: Base-Base interactions energy: -542.400 where: short stacking energy: -240.841 Base-Backbone interact. energy: -1.954 local terms energy: -254.608481 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -62.589 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -890.880577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.880577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.480577 (E_RNA) where: Base-Base interactions energy: -509.171 where: short stacking energy: -204.831 Base-Backbone interact. energy: -0.967 local terms energy: -240.342688 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -62.688 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -694.543758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.543758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.543758 (E_RNA) where: Base-Base interactions energy: -397.687 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.466 local terms energy: -215.390954 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -677.233898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.233898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.633898 (E_RNA) where: Base-Base interactions energy: -376.215 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.662 local terms energy: -197.756895 where: bonds (distance) C4'-P energy: -59.624 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -24.540 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: 50 Temperature: 1.300000 Total energy: -614.570682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.570682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.370682 (E_RNA) where: Base-Base interactions energy: -332.036 where: short stacking energy: -141.094 Base-Backbone interact. energy: -0.799 local terms energy: -175.535345 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -28.144 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: 50 Temperature: 1.350000 Total energy: -504.983106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.983106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.383106 (E_RNA) where: Base-Base interactions energy: -244.212 where: short stacking energy: -95.712 Base-Backbone interact. energy: 2.231 local terms energy: -187.402172 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -11.579 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1065.705509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.705509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.305509 (E_RNA) where: Base-Base interactions energy: -641.618 where: short stacking energy: -296.271 Base-Backbone interact. energy: 1.388 local terms energy: -285.074864 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -61.037 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -84.622 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1006.586045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.586045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.386045 (E_RNA) where: Base-Base interactions energy: -585.874 where: short stacking energy: -245.404 Base-Backbone interact. energy: 0.234 local terms energy: -278.745412 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -77.213 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: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1013.796475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.796475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.796475 (E_RNA) where: Base-Base interactions energy: -588.237 where: short stacking energy: -276.469 Base-Backbone interact. energy: -1.056 local terms energy: -280.503182 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -63.783 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -78.167 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: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -986.871664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.871664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.271664 (E_RNA) where: Base-Base interactions energy: -599.482 where: short stacking energy: -244.480 Base-Backbone interact. energy: -0.872 local terms energy: -247.917700 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -75.754 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: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -938.023298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.023298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.023298 (E_RNA) where: Base-Base interactions energy: -536.915 where: short stacking energy: -226.285 Base-Backbone interact. energy: -1.236 local terms energy: -255.871727 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -65.743 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -70.250 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: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -928.084536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.084536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.084536 (E_RNA) where: Base-Base interactions energy: -549.339 where: short stacking energy: -218.719 Base-Backbone interact. energy: -0.250 local terms energy: -234.495528 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -57.851 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: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -678.470812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.470812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.270812 (E_RNA) where: Base-Base interactions energy: -389.797 where: short stacking energy: -184.341 Base-Backbone interact. energy: -1.750 local terms energy: -207.723254 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -651.920645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.920645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.520645 (E_RNA) where: Base-Base interactions energy: -340.982 where: short stacking energy: -140.097 Base-Backbone interact. energy: 0.516 local terms energy: -207.054592 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -32.321 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: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -635.649151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.649151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.249151 (E_RNA) where: Base-Base interactions energy: -343.263 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.944 local terms energy: -196.041496 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -36.033 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: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -493.046128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.046128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.846128 (E_RNA) where: Base-Base interactions energy: -243.418 where: short stacking energy: -99.499 Base-Backbone interact. energy: -1.026 local terms energy: -178.402638 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -8.393 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: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1066.748020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.748020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.548020 (E_RNA) where: Base-Base interactions energy: -634.192 where: short stacking energy: -269.706 Base-Backbone interact. energy: 3.386 local terms energy: -293.742524 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -65.071 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -43.967 tors. eta vs tors. theta energy: -80.295 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1038.903467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.903467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.703467 (E_RNA) where: Base-Base interactions energy: -608.537 where: short stacking energy: -253.596 Base-Backbone interact. energy: -0.410 local terms energy: -287.756844 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -61.927 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -76.440 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: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1003.605586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.605586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.205586 (E_RNA) where: Base-Base interactions energy: -598.311 where: short stacking energy: -243.241 Base-Backbone interact. energy: -2.427 local terms energy: -262.467319 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -73.285 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: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -983.506662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.506662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.506662 (E_RNA) where: Base-Base interactions energy: -560.886 where: short stacking energy: -256.949 Base-Backbone interact. energy: -0.780 local terms energy: -277.840615 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -58.979 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -78.038 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: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -930.653010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.653010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.053010 (E_RNA) where: Base-Base interactions energy: -542.493 where: short stacking energy: -235.519 Base-Backbone interact. energy: 2.482 local terms energy: -252.042201 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -65.524 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -931.094822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.094822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.894822 (E_RNA) where: Base-Base interactions energy: -549.733 where: short stacking energy: -235.492 Base-Backbone interact. energy: -1.244 local terms energy: -237.917631 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -65.484 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: 52 Temperature: 1.200000 Total energy: -665.971550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.971550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.971550 (E_RNA) where: Base-Base interactions energy: -351.735 where: short stacking energy: -146.713 Base-Backbone interact. energy: -0.978 local terms energy: -205.258568 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -25.860 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: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -688.633022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.633022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.433022 (E_RNA) where: Base-Base interactions energy: -397.083 where: short stacking energy: -175.555 Base-Backbone interact. energy: -0.597 local terms energy: -211.753124 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -610.253649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.253649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.053649 (E_RNA) where: Base-Base interactions energy: -318.258 where: short stacking energy: -133.365 Base-Backbone interact. energy: -0.905 local terms energy: -184.890840 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -23.341 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: 52 Temperature: 1.350000 Total energy: -502.563951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.563951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.163951 (E_RNA) where: Base-Base interactions energy: -265.583 where: short stacking energy: -132.426 Base-Backbone interact. energy: -0.828 local terms energy: -149.752381 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -12.351 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1073.061140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.061140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.061140 (E_RNA) where: Base-Base interactions energy: -643.937 where: short stacking energy: -280.829 Base-Backbone interact. energy: 1.783 local terms energy: -286.907196 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -77.933 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1025.567534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.567534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.167534 (E_RNA) where: Base-Base interactions energy: -606.293 where: short stacking energy: -256.225 Base-Backbone interact. energy: -0.736 local terms energy: -278.138852 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -72.939 Dist. restrs. and SS energy: -140.400 (S_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: 53 Temperature: 1.000000 Total energy: -1016.073555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.073555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.073555 (E_RNA) where: Base-Base interactions energy: -598.731 where: short stacking energy: -267.172 Base-Backbone interact. energy: -0.279 local terms energy: -273.063546 where: bonds (distance) C4'-P energy: -56.468 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -79.719 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: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -959.636133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.636133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.236133 (E_RNA) where: Base-Base interactions energy: -567.575 where: short stacking energy: -231.866 Base-Backbone interact. energy: -0.405 local terms energy: -251.255637 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -62.292 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -64.918 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: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -915.197057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.197057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.997057 (E_RNA) where: Base-Base interactions energy: -512.144 where: short stacking energy: -218.163 Base-Backbone interact. energy: -0.270 local terms energy: -260.582213 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -69.686 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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -925.836152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.836152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.236152 (E_RNA) where: Base-Base interactions energy: -540.602 where: short stacking energy: -218.082 Base-Backbone interact. energy: -1.128 local terms energy: -245.506291 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -57.394 Dist. restrs. and SS energy: -138.600 (S_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: 53 Temperature: 1.200000 Total energy: -680.914870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.914870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.914870 (E_RNA) where: Base-Base interactions energy: -351.190 where: short stacking energy: -155.445 Base-Backbone interact. energy: 1.201 local terms energy: -222.925124 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -30.176 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: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -642.402235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.402235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.402235 (E_RNA) where: Base-Base interactions energy: -376.848 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.508 local terms energy: -184.045997 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -604.245357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.245357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.045357 (E_RNA) where: Base-Base interactions energy: -325.338 where: short stacking energy: -124.340 Base-Backbone interact. energy: -1.525 local terms energy: -171.181758 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -21.399 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: 53 Temperature: 1.350000 Total energy: -516.363553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.363553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.963553 (E_RNA) where: Base-Base interactions energy: -255.939 where: short stacking energy: -118.485 Base-Backbone interact. energy: -1.255 local terms energy: -181.769488 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -17.891 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: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1056.800419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.800419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.200419 (E_RNA) where: Base-Base interactions energy: -626.979 where: short stacking energy: -267.578 Base-Backbone interact. energy: 3.028 local terms energy: -294.249551 where: bonds (distance) C4'-P energy: -59.194 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -80.141 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: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1040.994864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.994864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.994864 (E_RNA) where: Base-Base interactions energy: -631.216 where: short stacking energy: -249.950 Base-Backbone interact. energy: 1.837 local terms energy: -267.616449 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -72.374 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1031.535113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.535113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.535113 (E_RNA) where: Base-Base interactions energy: -618.075 where: short stacking energy: -266.011 Base-Backbone interact. energy: -0.378 local terms energy: -269.081476 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -60.706 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -76.916 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: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -964.928424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.928424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.528424 (E_RNA) where: Base-Base interactions energy: -571.464 where: short stacking energy: -239.541 Base-Backbone interact. energy: -0.884 local terms energy: -252.179746 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -59.941 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -73.457 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: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -961.823309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.823309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.823309 (E_RNA) where: Base-Base interactions energy: -568.323 where: short stacking energy: -240.445 Base-Backbone interact. energy: -1.075 local terms energy: -248.424650 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -66.299 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: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -901.843320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.843320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.243320 (E_RNA) where: Base-Base interactions energy: -517.896 where: short stacking energy: -223.306 Base-Backbone interact. energy: -0.596 local terms energy: -244.751654 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -66.070 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -684.640471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.640471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.040471 (E_RNA) where: Base-Base interactions energy: -369.902 where: short stacking energy: -161.146 Base-Backbone interact. energy: 2.943 local terms energy: -215.081306 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -31.618 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: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -635.322297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.322297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.922297 (E_RNA) where: Base-Base interactions energy: -364.223 where: short stacking energy: -153.674 Base-Backbone interact. energy: 4.266 local terms energy: -197.965067 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -613.274618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.274618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.874618 (E_RNA) where: Base-Base interactions energy: -321.609 where: short stacking energy: -114.848 Base-Backbone interact. energy: -0.642 local terms energy: -186.624417 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -25.682 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: 54 Temperature: 1.350000 Total energy: -507.313822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.313822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.713822 (E_RNA) where: Base-Base interactions energy: -257.281 where: short stacking energy: -122.570 Base-Backbone interact. energy: -1.973 local terms energy: -172.459163 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1069.036635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.036635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.636635 (E_RNA) where: Base-Base interactions energy: -627.741 where: short stacking energy: -284.898 Base-Backbone interact. energy: 1.927 local terms energy: -302.823128 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -65.237 flat angles P-C4'-P energy: -48.439 tors. eta vs tors. theta energy: -82.860 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: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1021.007757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.007757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.207757 (E_RNA) where: Base-Base interactions energy: -601.897 where: short stacking energy: -264.648 Base-Backbone interact. energy: -0.230 local terms energy: -282.080215 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -80.527 Dist. restrs. and SS energy: -136.800 (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: 55 Temperature: 1.000000 Total energy: -1000.582905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.582905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.782905 (E_RNA) where: Base-Base interactions energy: -591.636 where: short stacking energy: -229.445 Base-Backbone interact. energy: -2.056 local terms energy: -270.091491 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -61.609 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -74.042 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -972.864020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.864020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.864020 (E_RNA) where: Base-Base interactions energy: -573.784 where: short stacking energy: -241.847 Base-Backbone interact. energy: -1.924 local terms energy: -253.156360 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -61.848 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: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -974.578263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.578263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.578263 (E_RNA) where: Base-Base interactions energy: -559.847 where: short stacking energy: -235.126 Base-Backbone interact. energy: -0.290 local terms energy: -270.441204 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -57.460 flat angles C4'-P-C4' energy: -61.502 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -74.968 Dist. restrs. and SS energy: -144.000 (S_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: 55 Temperature: 1.150000 Total energy: -873.438055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.438055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.438055 (E_RNA) where: Base-Base interactions energy: -494.213 where: short stacking energy: -189.546 Base-Backbone interact. energy: -0.837 local terms energy: -234.388024 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -54.668 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: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -736.629797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.629797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.029797 (E_RNA) where: Base-Base interactions energy: -396.047 where: short stacking energy: -175.451 Base-Backbone interact. energy: -0.199 local terms energy: -237.784551 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -51.353 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: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -666.036126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.036126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.636126 (E_RNA) where: Base-Base interactions energy: -393.945 where: short stacking energy: -179.909 Base-Backbone interact. energy: 0.111 local terms energy: -194.802341 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -606.590458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.590458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.790458 (E_RNA) where: Base-Base interactions energy: -321.884 where: short stacking energy: -134.029 Base-Backbone interact. energy: 0.932 local terms energy: -184.838410 where: bonds (distance) C4'-P energy: -56.704 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -23.150 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: 55 Temperature: 1.350000 Total energy: -502.427460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.427460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.227460 (E_RNA) where: Base-Base interactions energy: -258.424 where: short stacking energy: -117.753 Base-Backbone interact. energy: -0.073 local terms energy: -173.730411 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -20.507 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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1063.500592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.500592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.300592 (E_RNA) where: Base-Base interactions energy: -634.625 where: short stacking energy: -274.954 Base-Backbone interact. energy: -0.351 local terms energy: -286.324655 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -60.156 flat angles C4'-P-C4' energy: -57.417 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -76.202 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: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1033.471014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.471014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.071014 (E_RNA) where: Base-Base interactions energy: -595.171 where: short stacking energy: -254.621 Base-Backbone interact. energy: -0.955 local terms energy: -296.944038 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -49.694 tors. eta vs tors. theta energy: -80.242 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1006.553122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.553122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.153122 (E_RNA) where: Base-Base interactions energy: -602.340 where: short stacking energy: -240.999 Base-Backbone interact. energy: -0.910 local terms energy: -262.903193 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -70.846 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: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -976.423316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.423316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.423316 (E_RNA) where: Base-Base interactions energy: -600.189 where: short stacking energy: -234.614 Base-Backbone interact. energy: 1.367 local terms energy: -233.601348 where: bonds (distance) C4'-P energy: -54.168 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -65.530 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: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -960.975213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.975213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.775213 (E_RNA) where: Base-Base interactions energy: -575.322 where: short stacking energy: -254.332 Base-Backbone interact. energy: -1.065 local terms energy: -242.388068 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -68.214 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: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -896.283325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.283325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.883325 (E_RNA) where: Base-Base interactions energy: -513.636 where: short stacking energy: -212.527 Base-Backbone interact. energy: -0.981 local terms energy: -241.266552 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -62.056 Dist. restrs. and SS energy: -140.400 (S_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: 56 Temperature: 1.200000 Total energy: -702.769171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.769171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.569171 (E_RNA) where: Base-Base interactions energy: -383.033 where: short stacking energy: -172.366 Base-Backbone interact. energy: -1.458 local terms energy: -212.078092 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -39.279 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: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -648.939014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.939014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.139014 (E_RNA) where: Base-Base interactions energy: -381.000 where: short stacking energy: -176.348 Base-Backbone interact. energy: -0.126 local terms energy: -194.012202 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -598.856995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.856995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.856995 (E_RNA) where: Base-Base interactions energy: -315.190 where: short stacking energy: -133.135 Base-Backbone interact. energy: -0.268 local terms energy: -175.399009 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -23.306 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: 56 Temperature: 1.350000 Total energy: -509.084835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.084835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.884835 (E_RNA) where: Base-Base interactions energy: -263.028 where: short stacking energy: -113.963 Base-Backbone interact. energy: 0.051 local terms energy: -166.907107 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -7.596 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: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1025.400689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.400689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.400689 (E_RNA) where: Base-Base interactions energy: -616.605 where: short stacking energy: -254.461 Base-Backbone interact. energy: 3.261 local terms energy: -268.056691 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -72.522 Dist. restrs. and SS energy: -144.000 (S_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: 57 Temperature: 0.950000 Total energy: -1029.505129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.505129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.305129 (E_RNA) where: Base-Base interactions energy: -599.306 where: short stacking energy: -255.091 Base-Backbone interact. energy: -0.394 local terms energy: -287.605329 where: bonds (distance) C4'-P energy: -63.312 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -75.086 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: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -971.981766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.981766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.581766 (E_RNA) where: Base-Base interactions energy: -574.603 where: short stacking energy: -226.669 Base-Backbone interact. energy: -2.155 local terms energy: -254.824477 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -72.387 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: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -987.499548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.499548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.699548 (E_RNA) where: Base-Base interactions energy: -592.028 where: short stacking energy: -245.211 Base-Backbone interact. energy: -0.045 local terms energy: -258.626015 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -59.303 flat angles C4'-P-C4' energy: -58.220 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -64.478 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -939.227229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.227229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.227229 (E_RNA) where: Base-Base interactions energy: -538.616 where: short stacking energy: -210.528 Base-Backbone interact. energy: -1.168 local terms energy: -255.442696 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -61.908 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -59.007 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -904.283588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.283588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.083588 (E_RNA) where: Base-Base interactions energy: -521.063 where: short stacking energy: -238.945 Base-Backbone interact. energy: -0.568 local terms energy: -240.452879 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -70.045 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: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -682.866367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.866367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.266367 (E_RNA) where: Base-Base interactions energy: -376.087 where: short stacking energy: -160.216 Base-Backbone interact. energy: 1.345 local terms energy: -205.523598 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -29.010 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: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -641.736970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.736970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.736970 (E_RNA) where: Base-Base interactions energy: -363.584 where: short stacking energy: -151.898 Base-Backbone interact. energy: 1.772 local terms energy: -207.924955 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -619.575235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.575235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.575235 (E_RNA) where: Base-Base interactions energy: -341.470 where: short stacking energy: -136.189 Base-Backbone interact. energy: 0.012 local terms energy: -170.117389 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -20.426 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: 57 Temperature: 1.350000 Total energy: -525.066368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.066368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.466368 (E_RNA) where: Base-Base interactions energy: -274.438 where: short stacking energy: -125.105 Base-Backbone interact. energy: 2.334 local terms energy: -177.362034 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1055.470506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.470506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.470506 (E_RNA) where: Base-Base interactions energy: -614.736 where: short stacking energy: -274.117 Base-Backbone interact. energy: 0.509 local terms energy: -297.243641 where: bonds (distance) C4'-P energy: -56.124 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -46.877 tors. eta vs tors. theta energy: -81.951 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: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1023.301713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.301713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.501713 (E_RNA) where: Base-Base interactions energy: -620.806 where: short stacking energy: -256.499 Base-Backbone interact. energy: 0.991 local terms energy: -266.687160 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -66.643 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -977.066870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.066870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.866870 (E_RNA) where: Base-Base interactions energy: -565.747 where: short stacking energy: -230.853 Base-Backbone interact. energy: -3.063 local terms energy: -266.056673 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -71.701 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -976.148579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.148579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.948579 (E_RNA) where: Base-Base interactions energy: -582.508 where: short stacking energy: -214.670 Base-Backbone interact. energy: -0.555 local terms energy: -250.885723 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -58.248 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -895.463586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.463586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.263586 (E_RNA) where: Base-Base interactions energy: -521.567 where: short stacking energy: -210.334 Base-Backbone interact. energy: -1.116 local terms energy: -230.579742 where: bonds (distance) C4'-P energy: -54.262 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -27.356 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: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -930.532868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.532868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.332868 (E_RNA) where: Base-Base interactions energy: -546.435 where: short stacking energy: -224.328 Base-Backbone interact. energy: 2.381 local terms energy: -244.279075 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -67.051 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: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -712.934811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.934811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.134811 (E_RNA) where: Base-Base interactions energy: -389.043 where: short stacking energy: -187.412 Base-Backbone interact. energy: 2.556 local terms energy: -252.647062 where: bonds (distance) C4'-P energy: -58.042 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -61.433 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: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -682.307323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.307323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.307323 (E_RNA) where: Base-Base interactions energy: -370.082 where: short stacking energy: -154.995 Base-Backbone interact. energy: -0.238 local terms energy: -203.986490 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -40.205 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: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -638.806342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.806342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.406342 (E_RNA) where: Base-Base interactions energy: -349.067 where: short stacking energy: -150.665 Base-Backbone interact. energy: 3.038 local terms energy: -188.377494 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -28.268 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: 58 Temperature: 1.350000 Total energy: -492.502189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.502189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.102189 (E_RNA) where: Base-Base interactions energy: -244.024 where: short stacking energy: -118.987 Base-Backbone interact. energy: -1.831 local terms energy: -169.246701 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -20.037 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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1063.587496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.587496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.387496 (E_RNA) where: Base-Base interactions energy: -627.000 where: short stacking energy: -269.303 Base-Backbone interact. energy: -0.415 local terms energy: -293.972428 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -59.676 flat angles C4'-P-C4' energy: -64.185 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -76.567 Dist. restrs. and SS energy: -142.200 (S_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: 59 Temperature: 0.950000 Total energy: -1041.696492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.696492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.496492 (E_RNA) where: Base-Base interactions energy: -614.303 where: short stacking energy: -267.177 Base-Backbone interact. energy: 3.675 local terms energy: -288.868592 where: bonds (distance) C4'-P energy: -57.749 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -80.069 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: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -991.734986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.734986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.734986 (E_RNA) where: Base-Base interactions energy: -575.886 where: short stacking energy: -222.158 Base-Backbone interact. energy: -1.451 local terms energy: -270.397801 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -60.969 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -71.174 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: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -964.650490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.650490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.250490 (E_RNA) where: Base-Base interactions energy: -565.713 where: short stacking energy: -235.383 Base-Backbone interact. energy: 0.476 local terms energy: -259.013546 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -61.132 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -64.033 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: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -905.328524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.328524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.328524 (E_RNA) where: Base-Base interactions energy: -523.385 where: short stacking energy: -224.628 Base-Backbone interact. energy: 1.594 local terms energy: -239.537432 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -68.621 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: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -912.722301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.722301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.722301 (E_RNA) where: Base-Base interactions energy: -532.643 where: short stacking energy: -218.500 Base-Backbone interact. energy: -1.684 local terms energy: -234.395054 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -59.322 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: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -683.162329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.162329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.762329 (E_RNA) where: Base-Base interactions energy: -370.682 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.903 local terms energy: -234.176841 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -44.054 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: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -713.863868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.863868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.263868 (E_RNA) where: Base-Base interactions energy: -408.553 where: short stacking energy: -159.358 Base-Backbone interact. energy: -1.127 local terms energy: -201.583690 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -29.728 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: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -661.900690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.900690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.700690 (E_RNA) where: Base-Base interactions energy: -351.678 where: short stacking energy: -163.982 Base-Backbone interact. energy: -1.604 local terms energy: -202.418777 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -31.700 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: -486.556026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.556026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.756026 (E_RNA) where: Base-Base interactions energy: -232.223 where: short stacking energy: -94.926 Base-Backbone interact. energy: -0.868 local terms energy: -179.665514 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -59.037 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -7.116 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: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1057.061442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.061442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.861442 (E_RNA) where: Base-Base interactions energy: -618.132 where: short stacking energy: -270.297 Base-Backbone interact. energy: 1.398 local terms energy: -298.127151 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -59.773 flat angles C4'-P-C4' energy: -66.960 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -82.234 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: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1038.861820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.861820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.861820 (E_RNA) where: Base-Base interactions energy: -617.473 where: short stacking energy: -249.935 Base-Backbone interact. energy: -0.168 local terms energy: -277.220480 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -63.683 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -77.259 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: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1015.569732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.569732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.569732 (E_RNA) where: Base-Base interactions energy: -588.209 where: short stacking energy: -238.158 Base-Backbone interact. energy: -0.377 local terms energy: -282.984078 where: bonds (distance) C4'-P energy: -56.837 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -65.590 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -72.192 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: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -979.331907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.331907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.331907 (E_RNA) where: Base-Base interactions energy: -580.998 where: short stacking energy: -230.920 Base-Backbone interact. energy: -0.283 local terms energy: -254.050329 where: bonds (distance) C4'-P energy: -57.037 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -61.010 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -954.712124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.712124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.112124 (E_RNA) where: Base-Base interactions energy: -547.104 where: short stacking energy: -224.209 Base-Backbone interact. energy: -2.348 local terms energy: -266.659477 where: bonds (distance) C4'-P energy: -55.846 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -69.254 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: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -900.842283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.842283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.442283 (E_RNA) where: Base-Base interactions energy: -512.020 where: short stacking energy: -210.125 Base-Backbone interact. energy: 0.251 local terms energy: -248.673093 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -43.554 tors. eta vs tors. theta energy: -63.027 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -720.060950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.060950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.060950 (E_RNA) where: Base-Base interactions energy: -411.680 where: short stacking energy: -171.217 Base-Backbone interact. energy: -1.743 local terms energy: -207.638106 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -637.924693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.924693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.524693 (E_RNA) where: Base-Base interactions energy: -342.003 where: short stacking energy: -153.692 Base-Backbone interact. energy: -1.372 local terms energy: -208.148984 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -55.322 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -630.605650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.605650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.205650 (E_RNA) where: Base-Base interactions energy: -334.118 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.594 local terms energy: -191.493984 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -32.433 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: 60 Temperature: 1.350000 Total energy: -479.270668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.270668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.070668 (E_RNA) where: Base-Base interactions energy: -236.520 where: short stacking energy: -92.368 Base-Backbone interact. energy: -1.762 local terms energy: -161.788825 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -8.447 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: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1057.835305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.835305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.835305 (E_RNA) where: Base-Base interactions energy: -623.700 where: short stacking energy: -271.552 Base-Backbone interact. energy: 2.865 local terms energy: -293.000254 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -54.894 flat angles C4'-P-C4' energy: -60.362 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -82.990 Dist. restrs. and SS energy: -144.000 (S_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: 61 Temperature: 0.950000 Total energy: -1037.148703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.148703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.948703 (E_RNA) where: Base-Base interactions energy: -603.807 where: short stacking energy: -264.478 Base-Backbone interact. energy: 0.756 local terms energy: -291.896775 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -56.000 flat angles C4'-P-C4' energy: -62.068 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -80.235 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -998.222075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.222075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.822075 (E_RNA) where: Base-Base interactions energy: -589.912 where: short stacking energy: -237.322 Base-Backbone interact. energy: 3.093 local terms energy: -271.002616 where: bonds (distance) C4'-P energy: -58.547 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -68.832 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: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -994.323447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.323447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.123447 (E_RNA) where: Base-Base interactions energy: -586.281 where: short stacking energy: -229.920 Base-Backbone interact. energy: -0.458 local terms energy: -265.384374 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -76.474 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: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -953.834434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.834434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.034434 (E_RNA) where: Base-Base interactions energy: -564.353 where: short stacking energy: -237.008 Base-Backbone interact. energy: -0.408 local terms energy: -252.274307 where: bonds (distance) C4'-P energy: -56.003 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -67.040 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: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -913.254389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.254389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.054389 (E_RNA) where: Base-Base interactions energy: -522.837 where: short stacking energy: -203.880 Base-Backbone interact. energy: -2.343 local terms energy: -245.874929 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -59.093 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -778.228530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.228530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.028530 (E_RNA) where: Base-Base interactions energy: -463.017 where: short stacking energy: -191.582 Base-Backbone interact. energy: 0.478 local terms energy: -218.489398 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -54.564 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -648.628593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.628593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.628593 (E_RNA) where: Base-Base interactions energy: -344.701 where: short stacking energy: -159.595 Base-Backbone interact. energy: 0.015 local terms energy: -195.943075 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -55.257 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -31.956 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: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -657.852315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.852315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.452315 (E_RNA) where: Base-Base interactions energy: -374.396 where: short stacking energy: -146.622 Base-Backbone interact. energy: -1.703 local terms energy: -186.353034 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -29.698 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: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -489.435692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.435692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.035692 (E_RNA) where: Base-Base interactions energy: -251.177 where: short stacking energy: -93.901 Base-Backbone interact. energy: 0.918 local terms energy: -161.776898 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: 0.727 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: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1058.175211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.175211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.175211 (E_RNA) where: Base-Base interactions energy: -628.750 where: short stacking energy: -270.869 Base-Backbone interact. energy: -0.114 local terms energy: -285.311421 where: bonds (distance) C4'-P energy: -55.109 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -62.576 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -76.635 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: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1041.228107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.228107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.828107 (E_RNA) where: Base-Base interactions energy: -606.565 where: short stacking energy: -268.487 Base-Backbone interact. energy: -0.359 local terms energy: -293.904600 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -61.464 flat angles C4'-P-C4' energy: -64.181 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -78.345 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: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -994.194151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.194151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.594151 (E_RNA) where: Base-Base interactions energy: -589.437 where: short stacking energy: -239.199 Base-Backbone interact. energy: -1.043 local terms energy: -265.114193 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -61.204 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -69.473 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: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -952.743012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.743012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.743012 (E_RNA) where: Base-Base interactions energy: -560.447 where: short stacking energy: -228.693 Base-Backbone interact. energy: -3.228 local terms energy: -245.067837 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -60.182 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -974.587900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.587900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.387900 (E_RNA) where: Base-Base interactions energy: -559.637 where: short stacking energy: -247.418 Base-Backbone interact. energy: -1.822 local terms energy: -270.928958 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -61.530 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -74.090 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: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -922.164961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.164961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.964961 (E_RNA) where: Base-Base interactions energy: -555.936 where: short stacking energy: -216.235 Base-Backbone interact. energy: -0.461 local terms energy: -223.568175 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: -142.200 (S_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: -726.742589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.742589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.542589 (E_RNA) where: Base-Base interactions energy: -419.940 where: short stacking energy: -174.554 Base-Backbone interact. energy: 0.069 local terms energy: -200.670985 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -37.641 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: 62 Temperature: 1.250000 Total energy: -684.116213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.116213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.916213 (E_RNA) where: Base-Base interactions energy: -359.721 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.872 local terms energy: -217.323121 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -38.316 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: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -647.245049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.245049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.845049 (E_RNA) where: Base-Base interactions energy: -364.257 where: short stacking energy: -145.737 Base-Backbone interact. energy: -1.724 local terms energy: -176.864457 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -34.141 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: 62 Temperature: 1.350000 Total energy: -520.904822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.904822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.104822 (E_RNA) where: Base-Base interactions energy: -279.063 where: short stacking energy: -129.755 Base-Backbone interact. energy: 4.045 local terms energy: -172.086973 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -25.888 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: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1064.383802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.383802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.983802 (E_RNA) where: Base-Base interactions energy: -636.340 where: short stacking energy: -262.749 Base-Backbone interact. energy: 2.211 local terms energy: -289.854647 where: bonds (distance) C4'-P energy: -55.774 bonds (distance) P-C4' energy: -60.323 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -77.726 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: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1030.653545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.653545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.653545 (E_RNA) where: Base-Base interactions energy: -611.608 where: short stacking energy: -250.266 Base-Backbone interact. energy: -0.309 local terms energy: -274.736696 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -55.373 flat angles C4'-P-C4' energy: -61.791 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -73.076 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -989.657078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.657078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.457078 (E_RNA) where: Base-Base interactions energy: -581.454 where: short stacking energy: -249.399 Base-Backbone interact. energy: -0.656 local terms energy: -265.346321 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -60.795 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -70.791 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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -980.733182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.733182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.533182 (E_RNA) where: Base-Base interactions energy: -567.808 where: short stacking energy: -236.770 Base-Backbone interact. energy: 0.351 local terms energy: -271.075355 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -72.801 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: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -924.337629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.337629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.137629 (E_RNA) where: Base-Base interactions energy: -528.808 where: short stacking energy: -201.025 Base-Backbone interact. energy: -0.101 local terms energy: -253.228537 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -60.324 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -55.825 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -908.016010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.016010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.216010 (E_RNA) where: Base-Base interactions energy: -531.194 where: short stacking energy: -236.141 Base-Backbone interact. energy: -1.105 local terms energy: -238.916559 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -61.368 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -739.818427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.818427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.418427 (E_RNA) where: Base-Base interactions energy: -410.954 where: short stacking energy: -167.166 Base-Backbone interact. energy: 1.300 local terms energy: -225.763827 where: bonds (distance) C4'-P energy: -55.892 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -39.039 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: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -655.781669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.781669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.781669 (E_RNA) where: Base-Base interactions energy: -350.392 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.647 local terms energy: -205.743081 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -44.910 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: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -653.299162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.299162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.499162 (E_RNA) where: Base-Base interactions energy: -347.579 where: short stacking energy: -143.761 Base-Backbone interact. energy: -0.770 local terms energy: -204.150028 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -32.085 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: 63 Temperature: 1.350000 Total energy: -505.213710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.213710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.013710 (E_RNA) where: Base-Base interactions energy: -269.765 where: short stacking energy: -120.185 Base-Backbone interact. energy: -1.583 local terms energy: -163.666344 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -22.658 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: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1062.570971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.570971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.170971 (E_RNA) where: Base-Base interactions energy: -637.542 where: short stacking energy: -279.909 Base-Backbone interact. energy: 0.206 local terms energy: -284.835513 where: bonds (distance) C4'-P energy: -54.082 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -65.232 flat angles P-C4'-P energy: -42.870 tors. eta vs tors. theta energy: -74.209 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: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1048.808532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.808532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.808532 (E_RNA) where: Base-Base interactions energy: -615.707 where: short stacking energy: -270.161 Base-Backbone interact. energy: -2.461 local terms energy: -286.640509 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -82.967 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: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1009.352082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.352082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.152082 (E_RNA) where: Base-Base interactions energy: -587.915 where: short stacking energy: -247.285 Base-Backbone interact. energy: 1.415 local terms energy: -280.652004 where: bonds (distance) C4'-P energy: -57.507 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -74.874 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: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -943.725897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.725897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.525897 (E_RNA) where: Base-Base interactions energy: -556.871 where: short stacking energy: -227.129 Base-Backbone interact. energy: -0.803 local terms energy: -243.852042 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -56.192 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: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -954.240921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.240921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.240921 (E_RNA) where: Base-Base interactions energy: -551.742 where: short stacking energy: -227.709 Base-Backbone interact. energy: 0.674 local terms energy: -259.173273 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -43.990 tors. eta vs tors. theta energy: -63.066 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: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -933.242095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.242095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.442095 (E_RNA) where: Base-Base interactions energy: -564.140 where: short stacking energy: -223.616 Base-Backbone interact. energy: 1.305 local terms energy: -233.606638 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -66.698 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -711.150169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.150169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.950169 (E_RNA) where: Base-Base interactions energy: -387.273 where: short stacking energy: -175.417 Base-Backbone interact. energy: 2.891 local terms energy: -220.568724 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -42.560 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: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -671.553074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.553074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.353074 (E_RNA) where: Base-Base interactions energy: -362.254 where: short stacking energy: -183.126 Base-Backbone interact. energy: -2.183 local terms energy: -209.916431 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -662.931508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.931508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.731508 (E_RNA) where: Base-Base interactions energy: -374.630 where: short stacking energy: -166.175 Base-Backbone interact. energy: 0.791 local terms energy: -182.892464 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -32.539 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: 64 Temperature: 1.350000 Total energy: -575.898737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.898737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.298737 (E_RNA) where: Base-Base interactions energy: -310.985 where: short stacking energy: -133.261 Base-Backbone interact. energy: 0.888 local terms energy: -190.201479 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1056.564748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.564748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.164748 (E_RNA) where: Base-Base interactions energy: -629.048 where: short stacking energy: -275.588 Base-Backbone interact. energy: 4.303 local terms energy: -291.419381 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -48.190 tors. eta vs tors. theta energy: -83.876 Dist. restrs. and SS energy: -140.400 (S_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: 65 Temperature: 0.950000 Total energy: -1049.609451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.609451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.609451 (E_RNA) where: Base-Base interactions energy: -615.517 where: short stacking energy: -266.952 Base-Backbone interact. energy: 0.191 local terms energy: -290.283675 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -62.822 flat angles C4'-P-C4' energy: -62.025 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -81.744 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: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1010.226622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.226622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.226622 (E_RNA) where: Base-Base interactions energy: -599.216 where: short stacking energy: -245.171 Base-Backbone interact. energy: 0.667 local terms energy: -267.678124 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -76.696 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: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -992.684434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.684434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.284434 (E_RNA) where: Base-Base interactions energy: -593.260 where: short stacking energy: -246.148 Base-Backbone interact. energy: 2.636 local terms energy: -261.659706 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -59.270 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -66.085 Dist. restrs. and SS energy: -140.400 (S_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: 65 Temperature: 1.100000 Total energy: -943.425402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.425402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.425402 (E_RNA) where: Base-Base interactions energy: -555.371 where: short stacking energy: -229.896 Base-Backbone interact. energy: -1.708 local terms energy: -242.346961 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -60.486 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -61.968 Dist. restrs. and SS energy: -144.000 (S_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: 65 Temperature: 1.150000 Total energy: -926.560496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.560496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.360496 (E_RNA) where: Base-Base interactions energy: -530.972 where: short stacking energy: -212.515 Base-Backbone interact. energy: -0.286 local terms energy: -253.102595 where: bonds (distance) C4'-P energy: -51.265 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -65.408 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: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -761.303549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.303549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.103549 (E_RNA) where: Base-Base interactions energy: -419.706 where: short stacking energy: -188.014 Base-Backbone interact. energy: -1.484 local terms energy: -233.914041 where: bonds (distance) C4'-P energy: -54.567 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -48.975 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: 65 Temperature: 1.250000 Total energy: -704.493579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.493579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.293579 (E_RNA) where: Base-Base interactions energy: -399.210 where: short stacking energy: -170.421 Base-Backbone interact. energy: 0.560 local terms energy: -199.643945 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -38.261 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: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -691.079132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.079132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.279132 (E_RNA) where: Base-Base interactions energy: -371.558 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.884 local terms energy: -217.837306 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -53.646 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -45.310 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: 65 Temperature: 1.350000 Total energy: -546.856341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.856341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.656341 (E_RNA) where: Base-Base interactions energy: -302.291 where: short stacking energy: -124.897 Base-Backbone interact. energy: -1.571 local terms energy: -163.794826 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -20.790 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: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1045.764582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.764582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.764582 (E_RNA) where: Base-Base interactions energy: -617.701 where: short stacking energy: -264.178 Base-Backbone interact. energy: 0.520 local terms energy: -284.583699 where: bonds (distance) C4'-P energy: -56.863 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -40.326 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1032.789085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.789085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.789085 (E_RNA) where: Base-Base interactions energy: -592.022 where: short stacking energy: -263.360 Base-Backbone interact. energy: 0.252 local terms energy: -297.019007 where: bonds (distance) C4'-P energy: -59.025 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -59.476 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -82.354 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -992.513596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.513596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.113596 (E_RNA) where: Base-Base interactions energy: -613.460 where: short stacking energy: -256.158 Base-Backbone interact. energy: -0.769 local terms energy: -237.884898 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -64.103 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -999.467316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.467316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.467316 (E_RNA) where: Base-Base interactions energy: -572.678 where: short stacking energy: -241.433 Base-Backbone interact. energy: -1.364 local terms energy: -281.424954 where: bonds (distance) C4'-P energy: -59.318 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -63.733 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -72.023 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -923.197981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.197981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.197981 (E_RNA) where: Base-Base interactions energy: -525.876 where: short stacking energy: -208.563 Base-Backbone interact. energy: -1.909 local terms energy: -251.412751 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -68.647 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: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -917.755198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.755198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.755198 (E_RNA) where: Base-Base interactions energy: -540.734 where: short stacking energy: -206.160 Base-Backbone interact. energy: -1.038 local terms energy: -231.984042 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -59.059 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -771.843659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.843659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.043659 (E_RNA) where: Base-Base interactions energy: -447.792 where: short stacking energy: -195.674 Base-Backbone interact. energy: -0.138 local terms energy: -223.113932 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -42.247 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -677.067716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.067716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.067716 (E_RNA) where: Base-Base interactions energy: -392.094 where: short stacking energy: -159.454 Base-Backbone interact. energy: 0.273 local terms energy: -177.247388 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -34.519 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: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -677.019000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.019000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.619000 (E_RNA) where: Base-Base interactions energy: -371.977 where: short stacking energy: -162.953 Base-Backbone interact. energy: 1.043 local terms energy: -201.685123 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -36.119 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: -523.051572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.051572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.651572 (E_RNA) where: Base-Base interactions energy: -268.963 where: short stacking energy: -103.797 Base-Backbone interact. energy: -2.354 local terms energy: -174.334656 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -15.707 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: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1048.849690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.849690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.849690 (E_RNA) where: Base-Base interactions energy: -620.185 where: short stacking energy: -271.266 Base-Backbone interact. energy: -0.242 local terms energy: -284.422396 where: bonds (distance) C4'-P energy: -58.387 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -74.484 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: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1037.558920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.558920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.558920 (E_RNA) where: Base-Base interactions energy: -621.056 where: short stacking energy: -257.036 Base-Backbone interact. energy: -0.699 local terms energy: -271.804031 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -57.430 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -79.697 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: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1000.150713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.150713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.150713 (E_RNA) where: Base-Base interactions energy: -588.266 where: short stacking energy: -244.789 Base-Backbone interact. energy: -1.085 local terms energy: -266.799761 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -59.473 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -69.221 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: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -954.176884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.176884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.976884 (E_RNA) where: Base-Base interactions energy: -556.622 where: short stacking energy: -236.711 Base-Backbone interact. energy: -0.134 local terms energy: -255.220636 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -69.300 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: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -910.482692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.482692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.082692 (E_RNA) where: Base-Base interactions energy: -523.855 where: short stacking energy: -220.230 Base-Backbone interact. energy: -1.156 local terms energy: -245.071525 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -61.719 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -913.077050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.077050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.077050 (E_RNA) where: Base-Base interactions energy: -536.567 where: short stacking energy: -206.170 Base-Backbone interact. energy: -0.021 local terms energy: -232.488686 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -65.062 Dist. restrs. and SS energy: -144.000 (S_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: 67 Temperature: 1.200000 Total energy: -767.092733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.092733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.092733 (E_RNA) where: Base-Base interactions energy: -434.003 where: short stacking energy: -186.186 Base-Backbone interact. energy: 0.783 local terms energy: -225.871976 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -48.690 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: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -730.029493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.029493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.829493 (E_RNA) where: Base-Base interactions energy: -418.346 where: short stacking energy: -179.807 Base-Backbone interact. energy: -1.018 local terms energy: -204.465848 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -53.684 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -43.358 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: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -661.193601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.193601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.993601 (E_RNA) where: Base-Base interactions energy: -342.236 where: short stacking energy: -146.342 Base-Backbone interact. energy: 0.378 local terms energy: -213.136048 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -39.905 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: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -512.649103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.649103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.449103 (E_RNA) where: Base-Base interactions energy: -269.644 where: short stacking energy: -119.394 Base-Backbone interact. energy: -1.514 local terms energy: -171.291115 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -19.771 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: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1017.385227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.385227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.185227 (E_RNA) where: Base-Base interactions energy: -578.588 where: short stacking energy: -260.286 Base-Backbone interact. energy: -0.572 local terms energy: -296.024885 where: bonds (distance) C4'-P energy: -59.133 bonds (distance) P-C4' energy: -61.911 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -76.143 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: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1026.629611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.629611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.029611 (E_RNA) where: Base-Base interactions energy: -615.121 where: short stacking energy: -245.947 Base-Backbone interact. energy: 5.604 local terms energy: -278.512595 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -77.249 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: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1000.267434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.267434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.067434 (E_RNA) where: Base-Base interactions energy: -582.035 where: short stacking energy: -255.148 Base-Backbone interact. energy: -0.910 local terms energy: -275.122920 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -64.982 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -71.086 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: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -952.015892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.015892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.015892 (E_RNA) where: Base-Base interactions energy: -566.980 where: short stacking energy: -212.885 Base-Backbone interact. energy: -0.634 local terms energy: -240.401720 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -57.175 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: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -937.946154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.946154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.746154 (E_RNA) where: Base-Base interactions energy: -526.838 where: short stacking energy: -216.229 Base-Backbone interact. energy: -0.848 local terms energy: -268.059764 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -58.833 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -66.802 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: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -882.412495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.412495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.212495 (E_RNA) where: Base-Base interactions energy: -477.469 where: short stacking energy: -192.342 Base-Backbone interact. energy: -0.743 local terms energy: -262.000642 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -61.110 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: -142.200 (S_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: 68 Temperature: 1.200000 Total energy: -739.916786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.916786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.316786 (E_RNA) where: Base-Base interactions energy: -421.902 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.569 local terms energy: -214.846384 where: bonds (distance) C4'-P energy: -58.247 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -37.595 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: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -707.645421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.645421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.045421 (E_RNA) where: Base-Base interactions energy: -393.623 where: short stacking energy: -190.426 Base-Backbone interact. energy: -0.013 local terms energy: -211.410335 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -50.344 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: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -681.387551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.387551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.987551 (E_RNA) where: Base-Base interactions energy: -371.149 where: short stacking energy: -152.592 Base-Backbone interact. energy: -0.912 local terms energy: -204.926891 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -32.109 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: 68 Temperature: 1.350000 Total energy: -500.167127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.167127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.567127 (E_RNA) where: Base-Base interactions energy: -283.354 where: short stacking energy: -99.999 Base-Backbone interact. energy: 4.255 local terms energy: -145.468295 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1037.569328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.569328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.569328 (E_RNA) where: Base-Base interactions energy: -592.306 where: short stacking energy: -263.271 Base-Backbone interact. energy: -1.160 local terms energy: -300.103927 where: bonds (distance) C4'-P energy: -56.980 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -62.711 flat angles P-C4'-P energy: -47.220 tors. eta vs tors. theta energy: -79.667 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1032.105342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.105342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.905342 (E_RNA) where: Base-Base interactions energy: -610.927 where: short stacking energy: -252.488 Base-Backbone interact. energy: 1.137 local terms energy: -280.115307 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -43.872 tors. eta vs tors. theta energy: -76.916 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: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -983.113629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.113629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.713629 (E_RNA) where: Base-Base interactions energy: -565.539 where: short stacking energy: -227.593 Base-Backbone interact. energy: -1.892 local terms energy: -275.283008 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -58.525 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -44.097 tors. eta vs tors. theta energy: -66.997 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: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -968.554453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.554453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.354453 (E_RNA) where: Base-Base interactions energy: -558.474 where: short stacking energy: -233.976 Base-Backbone interact. energy: -2.531 local terms energy: -265.348850 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -56.943 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -64.445 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: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -969.467508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.467508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.467508 (E_RNA) where: Base-Base interactions energy: -561.602 where: short stacking energy: -238.441 Base-Backbone interact. energy: -0.340 local terms energy: -263.526055 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -69.419 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: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -891.858943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.858943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.458943 (E_RNA) where: Base-Base interactions energy: -518.377 where: short stacking energy: -195.416 Base-Backbone interact. energy: -2.743 local terms energy: -230.339706 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -53.269 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -764.871496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.871496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.071496 (E_RNA) where: Base-Base interactions energy: -440.471 where: short stacking energy: -186.572 Base-Backbone interact. energy: -1.137 local terms energy: -222.463560 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -715.713059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.713059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.713059 (E_RNA) where: Base-Base interactions energy: -381.964 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.786 local terms energy: -233.963858 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -41.807 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: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -707.960439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.960439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.960439 (E_RNA) where: Base-Base interactions energy: -394.960 where: short stacking energy: -186.642 Base-Backbone interact. energy: -0.817 local terms energy: -204.183319 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -55.860 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: 69 Temperature: 1.350000 Total energy: -528.740645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.740645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.540645 (E_RNA) where: Base-Base interactions energy: -280.907 where: short stacking energy: -110.175 Base-Backbone interact. energy: 1.407 local terms energy: -170.040032 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -16.223 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: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1038.606739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.606739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.606739 (E_RNA) where: Base-Base interactions energy: -594.843 where: short stacking energy: -255.240 Base-Backbone interact. energy: -0.459 local terms energy: -299.304755 where: bonds (distance) C4'-P energy: -58.325 bonds (distance) P-C4' energy: -61.622 flat angles C4'-P-C4' energy: -65.197 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -76.634 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1024.233067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.233067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.033067 (E_RNA) where: Base-Base interactions energy: -602.774 where: short stacking energy: -250.068 Base-Backbone interact. energy: -2.526 local terms energy: -276.732924 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -62.503 flat angles P-C4'-P energy: -47.744 tors. eta vs tors. theta energy: -73.790 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: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -981.211788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.211788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.011788 (E_RNA) where: Base-Base interactions energy: -576.217 where: short stacking energy: -246.397 Base-Backbone interact. energy: -1.228 local terms energy: -261.567208 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -62.812 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -66.376 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: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -968.602065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.602065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.402065 (E_RNA) where: Base-Base interactions energy: -571.420 where: short stacking energy: -244.637 Base-Backbone interact. energy: 2.289 local terms energy: -257.270828 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -68.647 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: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -966.533145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.533145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.333145 (E_RNA) where: Base-Base interactions energy: -573.891 where: short stacking energy: -239.079 Base-Backbone interact. energy: -0.634 local terms energy: -249.807643 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -877.938100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.938100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.538100 (E_RNA) where: Base-Base interactions energy: -492.874 where: short stacking energy: -201.063 Base-Backbone interact. energy: -2.342 local terms energy: -242.322288 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -59.423 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: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -749.537750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.537750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.537750 (E_RNA) where: Base-Base interactions energy: -425.822 where: short stacking energy: -174.128 Base-Backbone interact. energy: -1.505 local terms energy: -214.210527 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -45.549 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: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -668.224971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.224971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.824971 (E_RNA) where: Base-Base interactions energy: -352.897 where: short stacking energy: -148.647 Base-Backbone interact. energy: 0.674 local terms energy: -211.602189 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -33.266 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: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -681.572936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.572936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.972936 (E_RNA) where: Base-Base interactions energy: -375.141 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.173 local terms energy: -194.659241 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -491.319315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.319315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.119315 (E_RNA) where: Base-Base interactions energy: -265.443 where: short stacking energy: -104.896 Base-Backbone interact. energy: 5.631 local terms energy: -152.307195 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -6.737 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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1048.510523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.510523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.710523 (E_RNA) where: Base-Base interactions energy: -618.503 where: short stacking energy: -273.678 Base-Backbone interact. energy: -0.027 local terms energy: -293.180557 where: bonds (distance) C4'-P energy: -59.760 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -64.330 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -80.360 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1033.454403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.454403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.254403 (E_RNA) where: Base-Base interactions energy: -617.328 where: short stacking energy: -252.099 Base-Backbone interact. energy: -0.208 local terms energy: -273.718199 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -44.218 tors. eta vs tors. theta energy: -76.539 Dist. restrs. and SS energy: -142.200 (S_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: 71 Temperature: 1.000000 Total energy: -988.296972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.296972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.096972 (E_RNA) where: Base-Base interactions energy: -585.176 where: short stacking energy: -232.810 Base-Backbone interact. energy: -0.097 local terms energy: -260.824528 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -62.222 flat angles P-C4'-P energy: -43.420 tors. eta vs tors. theta energy: -62.235 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -981.556904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.556904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.156904 (E_RNA) where: Base-Base interactions energy: -564.353 where: short stacking energy: -234.928 Base-Backbone interact. energy: -1.404 local terms energy: -275.399328 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -59.777 flat angles C4'-P-C4' energy: -59.888 flat angles P-C4'-P energy: -42.972 tors. eta vs tors. theta energy: -67.298 Dist. restrs. and SS energy: -140.400 (S_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: 71 Temperature: 1.100000 Total energy: -970.789076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.789076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.189076 (E_RNA) where: Base-Base interactions energy: -560.370 where: short stacking energy: -236.026 Base-Backbone interact. energy: -1.092 local terms energy: -270.727474 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -58.127 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -74.458 Dist. restrs. and SS energy: -138.600 (S_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: 71 Temperature: 1.150000 Total energy: -895.100037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.100037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.500037 (E_RNA) where: Base-Base interactions energy: -515.209 where: short stacking energy: -225.548 Base-Backbone interact. energy: 2.295 local terms energy: -243.585752 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -67.088 Dist. restrs. and SS energy: -138.600 (S_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: 71 Temperature: 1.200000 Total energy: -730.251890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.251890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.051890 (E_RNA) where: Base-Base interactions energy: -406.745 where: short stacking energy: -177.674 Base-Backbone interact. energy: -1.588 local terms energy: -215.718572 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -55.567 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -47.215 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: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -730.208283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.208283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.008283 (E_RNA) where: Base-Base interactions energy: -398.817 where: short stacking energy: -178.655 Base-Backbone interact. energy: 2.016 local terms energy: -218.206932 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -642.966421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.966421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.766421 (E_RNA) where: Base-Base interactions energy: -351.956 where: short stacking energy: -157.515 Base-Backbone interact. energy: 0.400 local terms energy: -185.210520 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -41.576 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: 71 Temperature: 1.350000 Total energy: -513.602196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.602196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.202196 (E_RNA) where: Base-Base interactions energy: -263.831 where: short stacking energy: -108.992 Base-Backbone interact. energy: 1.619 local terms energy: -173.991112 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -8.863 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: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1050.690239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.690239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.690239 (E_RNA) where: Base-Base interactions energy: -619.884 where: short stacking energy: -267.858 Base-Backbone interact. energy: 2.063 local terms energy: -288.868556 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -59.227 flat angles C4'-P-C4' energy: -60.394 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -84.032 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: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1028.975694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.975694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.575694 (E_RNA) where: Base-Base interactions energy: -610.015 where: short stacking energy: -259.396 Base-Backbone interact. energy: -1.803 local terms energy: -276.757779 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -58.950 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -77.610 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: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -997.490931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.490931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.490931 (E_RNA) where: Base-Base interactions energy: -600.953 where: short stacking energy: -242.842 Base-Backbone interact. energy: -0.536 local terms energy: -252.001707 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -73.709 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -975.106649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.106649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.906649 (E_RNA) where: Base-Base interactions energy: -571.601 where: short stacking energy: -233.961 Base-Backbone interact. energy: -1.100 local terms energy: -260.205919 where: bonds (distance) C4'-P energy: -50.829 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -70.406 Dist. restrs. and SS energy: -142.200 (S_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: 72 Temperature: 1.100000 Total energy: -964.414217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.414217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.014217 (E_RNA) where: Base-Base interactions energy: -559.653 where: short stacking energy: -232.851 Base-Backbone interact. energy: -0.863 local terms energy: -263.498342 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -72.220 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -897.320204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.320204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.320204 (E_RNA) where: Base-Base interactions energy: -511.178 where: short stacking energy: -212.749 Base-Backbone interact. energy: -1.415 local terms energy: -240.727098 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -57.061 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: 72 Temperature: 1.200000 Total energy: -744.739229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.739229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.739229 (E_RNA) where: Base-Base interactions energy: -437.238 where: short stacking energy: -199.334 Base-Backbone interact. energy: 0.104 local terms energy: -199.605443 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -49.834 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: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -693.312518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.312518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.712518 (E_RNA) where: Base-Base interactions energy: -383.613 where: short stacking energy: -165.413 Base-Backbone interact. energy: -1.046 local terms energy: -206.053427 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -37.552 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: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -649.878631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.878631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.878631 (E_RNA) where: Base-Base interactions energy: -327.039 where: short stacking energy: -131.781 Base-Backbone interact. energy: -0.187 local terms energy: -214.652811 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -33.950 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: 72 Temperature: 1.350000 Total energy: -508.639700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.639700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.439700 (E_RNA) where: Base-Base interactions energy: -259.724 where: short stacking energy: -113.157 Base-Backbone interact. energy: 1.747 local terms energy: -171.463587 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -15.056 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: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1060.483273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.483273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.483273 (E_RNA) where: Base-Base interactions energy: -635.750 where: short stacking energy: -281.212 Base-Backbone interact. energy: -0.842 local terms energy: -279.891359 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -80.544 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: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1025.751632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.751632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.551632 (E_RNA) where: Base-Base interactions energy: -617.278 where: short stacking energy: -237.433 Base-Backbone interact. energy: -0.039 local terms energy: -266.235395 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -59.931 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: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1004.415930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.415930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.415930 (E_RNA) where: Base-Base interactions energy: -593.678 where: short stacking energy: -245.052 Base-Backbone interact. energy: -0.827 local terms energy: -265.911366 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -70.467 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1003.985666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.985666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.785666 (E_RNA) where: Base-Base interactions energy: -598.041 where: short stacking energy: -246.410 Base-Backbone interact. energy: 1.128 local terms energy: -264.872404 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -56.311 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -76.441 Dist. restrs. and SS energy: -142.200 (S_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: 73 Temperature: 1.100000 Total energy: -976.502920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.502920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.302920 (E_RNA) where: Base-Base interactions energy: -563.247 where: short stacking energy: -256.083 Base-Backbone interact. energy: -0.565 local terms energy: -270.490524 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -72.123 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -872.143301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.143301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.543301 (E_RNA) where: Base-Base interactions energy: -506.518 where: short stacking energy: -213.650 Base-Backbone interact. energy: -1.306 local terms energy: -225.719155 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -61.312 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: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -735.922738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.922738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.322738 (E_RNA) where: Base-Base interactions energy: -400.556 where: short stacking energy: -176.933 Base-Backbone interact. energy: -1.082 local terms energy: -231.684408 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -57.627 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -47.445 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: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -697.785446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.785446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.585446 (E_RNA) where: Base-Base interactions energy: -366.941 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.130 local terms energy: -224.514245 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -46.382 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: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -695.309199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.309199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.109199 (E_RNA) where: Base-Base interactions energy: -381.133 where: short stacking energy: -158.282 Base-Backbone interact. energy: 1.128 local terms energy: -209.104740 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -28.792 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: 73 Temperature: 1.350000 Total energy: -506.063892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.063892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.863892 (E_RNA) where: Base-Base interactions energy: -267.681 where: short stacking energy: -103.109 Base-Backbone interact. energy: 0.867 local terms energy: -160.049627 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -8.176 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: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1043.824153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.824153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.424153 (E_RNA) where: Base-Base interactions energy: -631.363 where: short stacking energy: -250.229 Base-Backbone interact. energy: -0.599 local terms energy: -271.462422 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -59.452 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -66.217 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: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1040.230582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.230582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.630582 (E_RNA) where: Base-Base interactions energy: -609.679 where: short stacking energy: -259.919 Base-Backbone interact. energy: -1.759 local terms energy: -290.192326 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -64.346 flat angles C4'-P-C4' energy: -58.762 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -70.897 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: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1017.848904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.848904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.848904 (E_RNA) where: Base-Base interactions energy: -611.474 where: short stacking energy: -256.023 Base-Backbone interact. energy: -0.541 local terms energy: -261.833549 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -73.515 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: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -969.017230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.017230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.817230 (E_RNA) where: Base-Base interactions energy: -563.209 where: short stacking energy: -232.415 Base-Backbone interact. energy: -0.259 local terms energy: -263.349477 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -59.807 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -69.746 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: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -954.593467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.593467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.593467 (E_RNA) where: Base-Base interactions energy: -550.684 where: short stacking energy: -220.897 Base-Backbone interact. energy: -0.233 local terms energy: -259.675782 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -66.181 Dist. restrs. and SS energy: -144.000 (S_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: 74 Temperature: 1.150000 Total energy: -873.294181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.294181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.094181 (E_RNA) where: Base-Base interactions energy: -505.838 where: short stacking energy: -189.434 Base-Backbone interact. energy: -1.771 local terms energy: -223.485337 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -44.409 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: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -700.876020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.876020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.676020 (E_RNA) where: Base-Base interactions energy: -382.972 where: short stacking energy: -161.116 Base-Backbone interact. energy: 1.856 local terms energy: -213.559959 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -36.907 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: 74 Temperature: 1.250000 Total energy: -681.254792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.254792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.654792 (E_RNA) where: Base-Base interactions energy: -361.177 where: short stacking energy: -173.437 Base-Backbone interact. energy: -0.535 local terms energy: -216.942341 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -47.191 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: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -652.332131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.332131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.332131 (E_RNA) where: Base-Base interactions energy: -354.994 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.242 local terms energy: -189.096368 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -56.172 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -29.937 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: 74 Temperature: 1.350000 Total energy: -502.489988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.489988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.089988 (E_RNA) where: Base-Base interactions energy: -252.283 where: short stacking energy: -95.800 Base-Backbone interact. energy: -1.117 local terms energy: -171.689510 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -4.621 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: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1013.782020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.782020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.582020 (E_RNA) where: Base-Base interactions energy: -596.336 where: short stacking energy: -236.223 Base-Backbone interact. energy: -0.515 local terms energy: -274.731335 where: bonds (distance) C4'-P energy: -58.686 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -63.712 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -59.655 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: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1058.480726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.480726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.280726 (E_RNA) where: Base-Base interactions energy: -623.028 where: short stacking energy: -264.214 Base-Backbone interact. energy: -2.747 local terms energy: -290.504869 where: bonds (distance) C4'-P energy: -54.913 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -60.876 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -79.291 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: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -997.755708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.755708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.555708 (E_RNA) where: Base-Base interactions energy: -574.347 where: short stacking energy: -236.434 Base-Backbone interact. energy: -0.339 local terms energy: -280.869725 where: bonds (distance) C4'-P energy: -56.105 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -70.578 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: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -975.869661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.869661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.469661 (E_RNA) where: Base-Base interactions energy: -562.863 where: short stacking energy: -227.406 Base-Backbone interact. energy: -0.309 local terms energy: -272.297782 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -74.065 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -959.861605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.861605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.261605 (E_RNA) where: Base-Base interactions energy: -566.544 where: short stacking energy: -235.716 Base-Backbone interact. energy: -0.541 local terms energy: -254.175942 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -71.247 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -905.239362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.239362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.039362 (E_RNA) where: Base-Base interactions energy: -529.579 where: short stacking energy: -215.581 Base-Backbone interact. energy: -0.556 local terms energy: -232.904722 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -60.223 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: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -775.074399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.074399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.274399 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -189.678 Base-Backbone interact. energy: -0.071 local terms energy: -217.077574 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -49.813 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: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -679.708557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.708557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.308557 (E_RNA) where: Base-Base interactions energy: -368.015 where: short stacking energy: -143.517 Base-Backbone interact. energy: -1.641 local terms energy: -205.652180 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -26.391 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: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -670.771785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.771785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.571785 (E_RNA) where: Base-Base interactions energy: -352.479 where: short stacking energy: -149.106 Base-Backbone interact. energy: -1.458 local terms energy: -210.633828 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -54.066 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -32.133 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: -518.184085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.184085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.784085 (E_RNA) where: Base-Base interactions energy: -273.353 where: short stacking energy: -123.390 Base-Backbone interact. energy: 3.169 local terms energy: -170.600799 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -19.161 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: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1059.777281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.777281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.577281 (E_RNA) where: Base-Base interactions energy: -630.515 where: short stacking energy: -251.988 Base-Backbone interact. energy: 2.409 local terms energy: -289.471494 where: bonds (distance) C4'-P energy: -61.149 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -75.111 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: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1002.576308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.576308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.176308 (E_RNA) where: Base-Base interactions energy: -597.268 where: short stacking energy: -243.404 Base-Backbone interact. energy: -1.412 local terms energy: -263.496518 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -62.444 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -67.875 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: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1008.279919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.279919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.079919 (E_RNA) where: Base-Base interactions energy: -593.704 where: short stacking energy: -252.346 Base-Backbone interact. energy: 0.657 local terms energy: -273.033107 where: bonds (distance) C4'-P energy: -52.430 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -62.475 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -72.695 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -977.513881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.513881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.113881 (E_RNA) where: Base-Base interactions energy: -563.207 where: short stacking energy: -226.353 Base-Backbone interact. energy: -2.287 local terms energy: -271.619303 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -69.628 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -939.991955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.991955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.791955 (E_RNA) where: Base-Base interactions energy: -526.851 where: short stacking energy: -229.878 Base-Backbone interact. energy: 1.609 local terms energy: -272.549408 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -62.469 flat angles P-C4'-P energy: -41.400 tors. eta vs tors. theta energy: -63.441 Dist. restrs. and SS energy: -142.200 (S_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: 76 Temperature: 1.150000 Total energy: -895.275423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.275423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.075423 (E_RNA) where: Base-Base interactions energy: -532.099 where: short stacking energy: -198.999 Base-Backbone interact. energy: 1.145 local terms energy: -222.121954 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -55.791 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: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -792.361781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.361781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.561781 (E_RNA) where: Base-Base interactions energy: -430.123 where: short stacking energy: -177.926 Base-Backbone interact. energy: -0.426 local terms energy: -234.013481 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -54.339 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: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -684.154400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.154400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.154400 (E_RNA) where: Base-Base interactions energy: -364.463 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.509 local terms energy: -211.182445 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -40.145 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: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -702.272215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.272215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.272215 (E_RNA) where: Base-Base interactions energy: -379.309 where: short stacking energy: -179.360 Base-Backbone interact. energy: -0.361 local terms energy: -214.602043 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -60.587 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -44.789 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: 76 Temperature: 1.350000 Total energy: -502.190259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.190259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.590259 (E_RNA) where: Base-Base interactions energy: -252.828 where: short stacking energy: -117.494 Base-Backbone interact. energy: -0.671 local terms energy: -173.091916 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1063.750752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.750752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.750752 (E_RNA) where: Base-Base interactions energy: -649.466 where: short stacking energy: -265.201 Base-Backbone interact. energy: -0.605 local terms energy: -269.679587 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -69.000 Dist. restrs. and SS energy: -144.000 (S_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: 77 Temperature: 0.950000 Total energy: -1002.459411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.459411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.459411 (E_RNA) where: Base-Base interactions energy: -613.057 where: short stacking energy: -238.393 Base-Backbone interact. energy: 1.327 local terms energy: -246.729890 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -57.490 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -61.629 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: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1024.106673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.106673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.906673 (E_RNA) where: Base-Base interactions energy: -589.373 where: short stacking energy: -247.663 Base-Backbone interact. energy: -1.576 local terms energy: -290.957670 where: bonds (distance) C4'-P energy: -54.434 bonds (distance) P-C4' energy: -58.335 flat angles C4'-P-C4' energy: -59.812 flat angles P-C4'-P energy: -47.933 tors. eta vs tors. theta energy: -70.444 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: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -948.967597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.967597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.567597 (E_RNA) where: Base-Base interactions energy: -527.544 where: short stacking energy: -217.581 Base-Backbone interact. energy: -2.904 local terms energy: -278.119937 where: bonds (distance) C4'-P energy: -54.110 bonds (distance) P-C4' energy: -62.473 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -64.915 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: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -950.275440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.275440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.275440 (E_RNA) where: Base-Base interactions energy: -549.418 where: short stacking energy: -239.746 Base-Backbone interact. energy: -1.753 local terms energy: -255.104497 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -60.611 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -64.472 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: 77 Temperature: 1.150000 Total energy: -879.045630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.045630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.845630 (E_RNA) where: Base-Base interactions energy: -508.966 where: short stacking energy: -196.904 Base-Backbone interact. energy: -1.935 local terms energy: -225.945139 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -52.975 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: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -816.543253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.543253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.743253 (E_RNA) where: Base-Base interactions energy: -443.578 where: short stacking energy: -170.784 Base-Backbone interact. energy: -1.267 local terms energy: -243.897526 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -47.370 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: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -687.451552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.451552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.851552 (E_RNA) where: Base-Base interactions energy: -388.032 where: short stacking energy: -151.634 Base-Backbone interact. energy: 0.588 local terms energy: -197.407881 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -37.602 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: 77 Temperature: 1.300000 Total energy: -654.320013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.320013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.320013 (E_RNA) where: Base-Base interactions energy: -362.476 where: short stacking energy: -144.463 Base-Backbone interact. energy: 2.873 local terms energy: -186.717011 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -27.883 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: 77 Temperature: 1.350000 Total energy: -505.961243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.961243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.361243 (E_RNA) where: Base-Base interactions energy: -258.258 where: short stacking energy: -110.820 Base-Backbone interact. energy: 0.727 local terms energy: -181.830886 where: bonds (distance) C4'-P energy: -55.335 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -9.474 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1049.883019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.883019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.683019 (E_RNA) where: Base-Base interactions energy: -626.706 where: short stacking energy: -252.888 Base-Backbone interact. energy: -0.846 local terms energy: -280.130964 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -75.746 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: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1003.245824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.245824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.045824 (E_RNA) where: Base-Base interactions energy: -603.015 where: short stacking energy: -242.637 Base-Backbone interact. energy: -1.436 local terms energy: -256.594613 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -66.150 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: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1032.375040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.375040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.375040 (E_RNA) where: Base-Base interactions energy: -607.571 where: short stacking energy: -269.477 Base-Backbone interact. energy: -0.577 local terms energy: -280.226802 where: bonds (distance) C4'-P energy: -57.132 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -58.658 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -77.795 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: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -957.577209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.577209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.377209 (E_RNA) where: Base-Base interactions energy: -540.801 where: short stacking energy: -245.639 Base-Backbone interact. energy: -0.846 local terms energy: -273.730433 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -67.714 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: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -899.916212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.916212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.316212 (E_RNA) where: Base-Base interactions energy: -515.837 where: short stacking energy: -215.674 Base-Backbone interact. energy: -0.783 local terms energy: -244.696262 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -55.315 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -902.744468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.744468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.544468 (E_RNA) where: Base-Base interactions energy: -519.245 where: short stacking energy: -215.727 Base-Backbone interact. energy: -2.148 local terms energy: -239.151469 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -62.048 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: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -838.388707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.388707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.588707 (E_RNA) where: Base-Base interactions energy: -463.605 where: short stacking energy: -193.494 Base-Backbone interact. energy: -0.847 local terms energy: -237.136932 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -59.565 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -57.339 Dist. restrs. and SS energy: -136.800 (S_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: -684.324549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.324549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.924549 (E_RNA) where: Base-Base interactions energy: -378.548 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.281 local terms energy: -201.095692 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -32.337 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: 78 Temperature: 1.300000 Total energy: -655.746082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.746082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.746082 (E_RNA) where: Base-Base interactions energy: -358.270 where: short stacking energy: -156.546 Base-Backbone interact. energy: -1.294 local terms energy: -197.181388 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -21.604 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: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -544.575804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.575804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.975804 (E_RNA) where: Base-Base interactions energy: -308.956 where: short stacking energy: -123.232 Base-Backbone interact. energy: -0.042 local terms energy: -159.978263 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -19.800 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1056.643076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.643076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.643076 (E_RNA) where: Base-Base interactions energy: -622.080 where: short stacking energy: -263.994 Base-Backbone interact. energy: -2.483 local terms energy: -288.079569 where: bonds (distance) C4'-P energy: -60.579 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -61.990 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -76.896 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: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1029.458751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.458751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.058751 (E_RNA) where: Base-Base interactions energy: -600.355 where: short stacking energy: -263.220 Base-Backbone interact. energy: -0.334 local terms energy: -288.369798 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -66.277 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -77.494 Dist. restrs. and SS energy: -140.400 (S_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: 79 Temperature: 1.000000 Total energy: -1000.948857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.948857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.748857 (E_RNA) where: Base-Base interactions energy: -590.927 where: short stacking energy: -239.377 Base-Backbone interact. energy: -0.660 local terms energy: -267.161945 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -65.176 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: 79 Temperature: 1.050000 Total energy: -950.795199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.795199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.995199 (E_RNA) where: Base-Base interactions energy: -559.454 where: short stacking energy: -226.086 Base-Backbone interact. energy: 0.168 local terms energy: -254.709624 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -69.168 Dist. restrs. and SS energy: -136.800 (S_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: 79 Temperature: 1.100000 Total energy: -893.577904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.577904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.377904 (E_RNA) where: Base-Base interactions energy: -508.102 where: short stacking energy: -209.923 Base-Backbone interact. energy: -1.043 local terms energy: -242.232617 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -61.223 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -52.385 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: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -908.495421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.495421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.695421 (E_RNA) where: Base-Base interactions energy: -549.685 where: short stacking energy: -221.758 Base-Backbone interact. energy: -2.607 local terms energy: -219.403154 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -65.648 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -822.662122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.662122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.862122 (E_RNA) where: Base-Base interactions energy: -464.317 where: short stacking energy: -202.729 Base-Backbone interact. energy: -0.384 local terms energy: -221.161104 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -66.407 Dist. restrs. and SS energy: -136.800 (S_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: -693.258023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.258023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.858023 (E_RNA) where: Base-Base interactions energy: -381.856 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.442 local terms energy: -206.559439 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -40.587 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: 79 Temperature: 1.300000 Total energy: -638.104290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.104290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.104290 (E_RNA) where: Base-Base interactions energy: -342.468 where: short stacking energy: -149.474 Base-Backbone interact. energy: 4.159 local terms energy: -191.795143 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -27.950 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: 79 Temperature: 1.350000 Total energy: -499.692633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.692633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.892633 (E_RNA) where: Base-Base interactions energy: -268.623 where: short stacking energy: -114.743 Base-Backbone interact. energy: -1.059 local terms energy: -156.210406 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -8.183 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: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1069.617082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.617082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.417082 (E_RNA) where: Base-Base interactions energy: -641.190 where: short stacking energy: -269.589 Base-Backbone interact. energy: 0.827 local terms energy: -287.053635 where: bonds (distance) C4'-P energy: -54.276 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -63.410 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -83.094 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: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1035.527423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.527423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.327423 (E_RNA) where: Base-Base interactions energy: -604.419 where: short stacking energy: -257.021 Base-Backbone interact. energy: -0.700 local terms energy: -288.208349 where: bonds (distance) C4'-P energy: -53.962 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -61.314 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -76.290 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -989.338001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.338001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.138001 (E_RNA) where: Base-Base interactions energy: -562.663 where: short stacking energy: -240.726 Base-Backbone interact. energy: -0.697 local terms energy: -283.777889 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -57.453 flat angles C4'-P-C4' energy: -61.241 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -75.371 Dist. restrs. and SS energy: -142.200 (S_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: 80 Temperature: 1.050000 Total energy: -976.787054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.787054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.787054 (E_RNA) where: Base-Base interactions energy: -594.111 where: short stacking energy: -247.927 Base-Backbone interact. energy: -1.854 local terms energy: -236.821317 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -61.766 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: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -953.806125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.806125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.806125 (E_RNA) where: Base-Base interactions energy: -550.015 where: short stacking energy: -231.437 Base-Backbone interact. energy: -1.719 local terms energy: -258.072156 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -37.541 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: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -857.921895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.921895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.521895 (E_RNA) where: Base-Base interactions energy: -489.194 where: short stacking energy: -176.966 Base-Backbone interact. energy: -0.187 local terms energy: -228.140629 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -857.340025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.340025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.540025 (E_RNA) where: Base-Base interactions energy: -479.502 where: short stacking energy: -197.926 Base-Backbone interact. energy: -2.943 local terms energy: -238.095734 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -59.651 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: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -686.805607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.805607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.805607 (E_RNA) where: Base-Base interactions energy: -362.805 where: short stacking energy: -157.996 Base-Backbone interact. energy: 1.677 local terms energy: -217.676845 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -41.347 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: 80 Temperature: 1.300000 Total energy: -689.066763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.066763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.666763 (E_RNA) where: Base-Base interactions energy: -383.269 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.626 local terms energy: -191.771758 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -46.561 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: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -495.339148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.339148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.739148 (E_RNA) where: Base-Base interactions energy: -247.683 where: short stacking energy: -116.581 Base-Backbone interact. energy: -0.722 local terms energy: -171.334759 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1059.499567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.499567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.899567 (E_RNA) where: Base-Base interactions energy: -627.168 where: short stacking energy: -261.027 Base-Backbone interact. energy: -0.064 local terms energy: -293.667143 where: bonds (distance) C4'-P energy: -57.482 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -76.127 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1051.030895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.030895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.030895 (E_RNA) where: Base-Base interactions energy: -628.963 where: short stacking energy: -272.946 Base-Backbone interact. energy: -0.912 local terms energy: -277.155590 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -77.598 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -977.985006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.985006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.785006 (E_RNA) where: Base-Base interactions energy: -563.206 where: short stacking energy: -248.345 Base-Backbone interact. energy: -0.998 local terms energy: -271.581151 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -73.561 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: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -979.029021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.029021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.829021 (E_RNA) where: Base-Base interactions energy: -568.714 where: short stacking energy: -242.100 Base-Backbone interact. energy: 0.385 local terms energy: -268.500343 where: bonds (distance) C4'-P energy: -56.178 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -32.189 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: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -960.475674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.475674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.075674 (E_RNA) where: Base-Base interactions energy: -571.998 where: short stacking energy: -237.738 Base-Backbone interact. energy: -0.550 local terms energy: -247.527316 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -69.769 Dist. restrs. and SS energy: -140.400 (S_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: 81 Temperature: 1.150000 Total energy: -855.835151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.835151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.035151 (E_RNA) where: Base-Base interactions energy: -486.331 where: short stacking energy: -202.318 Base-Backbone interact. energy: -0.526 local terms energy: -232.178647 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -55.613 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -823.748233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.748233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.348233 (E_RNA) where: Base-Base interactions energy: -459.918 where: short stacking energy: -186.884 Base-Backbone interact. energy: 2.826 local terms energy: -226.256598 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -62.485 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -707.282107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.282107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.682107 (E_RNA) where: Base-Base interactions energy: -399.065 where: short stacking energy: -159.287 Base-Backbone interact. energy: 0.037 local terms energy: -187.654088 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -34.787 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: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -654.066707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.066707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.666707 (E_RNA) where: Base-Base interactions energy: -343.750 where: short stacking energy: -164.145 Base-Backbone interact. energy: -1.507 local terms energy: -204.409808 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -35.567 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: 81 Temperature: 1.350000 Total energy: -506.418479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.418479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.218479 (E_RNA) where: Base-Base interactions energy: -269.786 where: short stacking energy: -108.258 Base-Backbone interact. energy: -1.278 local terms energy: -156.154384 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -12.044 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: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1066.587000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.587000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.587000 (E_RNA) where: Base-Base interactions energy: -631.887 where: short stacking energy: -269.221 Base-Backbone interact. energy: -0.199 local terms energy: -290.500850 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -61.605 flat angles P-C4'-P energy: -41.651 tors. eta vs tors. theta energy: -75.557 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: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1033.934155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.934155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.734155 (E_RNA) where: Base-Base interactions energy: -607.677 where: short stacking energy: -269.216 Base-Backbone interact. energy: -0.330 local terms energy: -283.727273 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -63.670 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -66.608 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: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1021.980889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.980889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.780889 (E_RNA) where: Base-Base interactions energy: -611.941 where: short stacking energy: -242.483 Base-Backbone interact. energy: 1.701 local terms energy: -269.540580 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -72.608 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: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -965.834803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.834803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.634803 (E_RNA) where: Base-Base interactions energy: -563.398 where: short stacking energy: -234.054 Base-Backbone interact. energy: 2.035 local terms energy: -262.272380 where: bonds (distance) C4'-P energy: -53.401 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -65.988 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: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -939.299638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.299638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.899638 (E_RNA) where: Base-Base interactions energy: -551.262 where: short stacking energy: -223.718 Base-Backbone interact. energy: 6.405 local terms energy: -254.042411 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -61.527 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: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -861.671012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.671012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.871012 (E_RNA) where: Base-Base interactions energy: -490.829 where: short stacking energy: -206.796 Base-Backbone interact. energy: -0.364 local terms energy: -233.678056 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: -136.800 (S_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: 82 Temperature: 1.200000 Total energy: -817.676005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.676005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.276005 (E_RNA) where: Base-Base interactions energy: -458.123 where: short stacking energy: -183.596 Base-Backbone interact. energy: -1.400 local terms energy: -217.753129 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -679.955967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.955967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.955967 (E_RNA) where: Base-Base interactions energy: -366.441 where: short stacking energy: -149.796 Base-Backbone interact. energy: -1.267 local terms energy: -195.248620 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -25.303 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: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -633.888828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.888828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.488828 (E_RNA) where: Base-Base interactions energy: -331.607 where: short stacking energy: -140.349 Base-Backbone interact. energy: -1.675 local terms energy: -196.207422 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -33.582 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: 82 Temperature: 1.350000 Total energy: -511.814697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.814697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.214697 (E_RNA) where: Base-Base interactions energy: -255.268 where: short stacking energy: -121.236 Base-Backbone interact. energy: 1.841 local terms energy: -182.787561 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1055.636694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.636694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.436694 (E_RNA) where: Base-Base interactions energy: -634.017 where: short stacking energy: -269.558 Base-Backbone interact. energy: -0.343 local terms energy: -279.076504 where: bonds (distance) C4'-P energy: -53.812 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -76.540 Dist. restrs. and SS energy: -142.200 (S_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: -1037.470728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.470728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.870728 (E_RNA) where: Base-Base interactions energy: -614.421 where: short stacking energy: -248.800 Base-Backbone interact. energy: -0.386 local terms energy: -284.063874 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -58.256 flat angles C4'-P-C4' energy: -62.062 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -71.305 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1009.764145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.764145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.764145 (E_RNA) where: Base-Base interactions energy: -593.470 where: short stacking energy: -243.038 Base-Backbone interact. energy: -1.512 local terms energy: -270.781598 where: bonds (distance) C4'-P energy: -53.212 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -73.586 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: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -944.798083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.798083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.198083 (E_RNA) where: Base-Base interactions energy: -547.862 where: short stacking energy: -230.514 Base-Backbone interact. energy: -0.479 local terms energy: -257.856632 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -63.701 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -964.289978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.289978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.289978 (E_RNA) where: Base-Base interactions energy: -570.972 where: short stacking energy: -224.400 Base-Backbone interact. energy: 5.534 local terms energy: -254.852327 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -62.918 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -59.728 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: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -907.261519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.261519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.661519 (E_RNA) where: Base-Base interactions energy: -521.758 where: short stacking energy: -210.730 Base-Backbone interact. energy: 0.223 local terms energy: -247.126951 where: bonds (distance) C4'-P energy: -63.650 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -55.737 Dist. restrs. and SS energy: -138.600 (S_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: 83 Temperature: 1.200000 Total energy: -884.639674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.639674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.839674 (E_RNA) where: Base-Base interactions energy: -497.851 where: short stacking energy: -225.323 Base-Backbone interact. energy: -0.665 local terms energy: -249.323692 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -72.180 Dist. restrs. and SS energy: -136.800 (S_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: -671.675178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.675178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.475178 (E_RNA) where: Base-Base interactions energy: -375.595 where: short stacking energy: -162.674 Base-Backbone interact. energy: -1.089 local terms energy: -188.791306 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -29.302 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: 83 Temperature: 1.300000 Total energy: -699.054427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.054427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.654427 (E_RNA) where: Base-Base interactions energy: -366.634 where: short stacking energy: -152.351 Base-Backbone interact. energy: -2.112 local terms energy: -198.908625 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -525.982612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.982612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.382612 (E_RNA) where: Base-Base interactions energy: -278.556 where: short stacking energy: -126.722 Base-Backbone interact. energy: -1.512 local terms energy: -170.314288 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1051.736301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.736301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.736301 (E_RNA) where: Base-Base interactions energy: -607.032 where: short stacking energy: -264.989 Base-Backbone interact. energy: -0.492 local terms energy: -300.212024 where: bonds (distance) C4'-P energy: -60.223 bonds (distance) P-C4' energy: -55.336 flat angles C4'-P-C4' energy: -65.362 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -80.541 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: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1058.152045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.152045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.752045 (E_RNA) where: Base-Base interactions energy: -624.423 where: short stacking energy: -265.886 Base-Backbone interact. energy: 0.083 local terms energy: -293.411185 where: bonds (distance) C4'-P energy: -59.378 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -78.910 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: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1019.407891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.407891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.407891 (E_RNA) where: Base-Base interactions energy: -601.722 where: short stacking energy: -264.918 Base-Backbone interact. energy: -1.524 local terms energy: -272.161370 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -76.689 Dist. restrs. and SS energy: -144.000 (S_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: 84 Temperature: 1.050000 Total energy: -976.189340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.189340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.989340 (E_RNA) where: Base-Base interactions energy: -566.868 where: short stacking energy: -229.493 Base-Backbone interact. energy: -0.051 local terms energy: -267.070481 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -60.716 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -69.138 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: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -944.657581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.657581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.657581 (E_RNA) where: Base-Base interactions energy: -545.105 where: short stacking energy: -231.676 Base-Backbone interact. energy: 0.993 local terms energy: -256.545836 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -56.763 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -68.219 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: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -856.681008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.681008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.481008 (E_RNA) where: Base-Base interactions energy: -506.459 where: short stacking energy: -188.044 Base-Backbone interact. energy: -1.078 local terms energy: -206.943538 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -44.598 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: 84 Temperature: 1.200000 Total energy: -841.235256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.235256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.435256 (E_RNA) where: Base-Base interactions energy: -471.248 where: short stacking energy: -185.820 Base-Backbone interact. energy: -0.183 local terms energy: -233.003752 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -62.182 Dist. restrs. and SS energy: -136.800 (S_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: 84 Temperature: 1.250000 Total energy: -661.270636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.270636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.670636 (E_RNA) where: Base-Base interactions energy: -359.645 where: short stacking energy: -172.813 Base-Backbone interact. energy: 0.533 local terms energy: -208.558594 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -754.378322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.378322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.378322 (E_RNA) where: Base-Base interactions energy: -401.283 where: short stacking energy: -161.999 Base-Backbone interact. energy: 0.647 local terms energy: -209.743058 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -33.582 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: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -500.388316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.388316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.188316 (E_RNA) where: Base-Base interactions energy: -266.689 where: short stacking energy: -127.469 Base-Backbone interact. energy: -0.571 local terms energy: -153.928924 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -19.160 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: 85 Temperature: 0.900000 Total energy: -1054.463499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.463499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.463499 (E_RNA) where: Base-Base interactions energy: -618.913 where: short stacking energy: -278.651 Base-Backbone interact. energy: -1.992 local terms energy: -289.558265 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -60.232 flat angles P-C4'-P energy: -43.884 tors. eta vs tors. theta energy: -81.659 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1047.941340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.941340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.941340 (E_RNA) where: Base-Base interactions energy: -617.263 where: short stacking energy: -257.457 Base-Backbone interact. energy: 0.208 local terms energy: -286.885930 where: bonds (distance) C4'-P energy: -53.800 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -80.519 Dist. restrs. and SS energy: -144.000 (S_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: 85 Temperature: 1.000000 Total energy: -1008.379529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.379529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.979529 (E_RNA) where: Base-Base interactions energy: -598.370 where: short stacking energy: -273.288 Base-Backbone interact. energy: -0.776 local terms energy: -268.833239 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -78.614 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -979.279212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.279212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.879212 (E_RNA) where: Base-Base interactions energy: -586.303 where: short stacking energy: -258.230 Base-Backbone interact. energy: -0.436 local terms energy: -252.139720 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -75.959 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: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -964.786381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.786381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.386381 (E_RNA) where: Base-Base interactions energy: -570.014 where: short stacking energy: -239.247 Base-Backbone interact. energy: -0.121 local terms energy: -254.250911 where: bonds (distance) C4'-P energy: -56.373 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -57.610 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -68.399 Dist. restrs. and SS energy: -140.400 (S_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: 85 Temperature: 1.150000 Total energy: -902.655394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.655394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.255394 (E_RNA) where: Base-Base interactions energy: -542.144 where: short stacking energy: -215.537 Base-Backbone interact. energy: 5.279 local terms energy: -225.390608 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -47.074 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: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -841.785403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.785403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.585403 (E_RNA) where: Base-Base interactions energy: -450.772 where: short stacking energy: -189.124 Base-Backbone interact. energy: -1.122 local terms energy: -247.691102 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -55.136 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -54.255 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -806.843773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.843773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.843773 (E_RNA) where: Base-Base interactions energy: -465.371 where: short stacking energy: -182.980 Base-Backbone interact. energy: -0.696 local terms energy: -196.776260 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -645.552976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.552976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.152976 (E_RNA) where: Base-Base interactions energy: -342.793 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.151 local terms energy: -198.208955 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -36.184 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: -494.834701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.834701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.234701 (E_RNA) where: Base-Base interactions energy: -268.686 where: short stacking energy: -115.036 Base-Backbone interact. energy: 0.026 local terms energy: -150.574362 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -4.042 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1088.441447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.441447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.241447 (E_RNA) where: Base-Base interactions energy: -658.170 where: short stacking energy: -263.601 Base-Backbone interact. energy: -0.827 local terms energy: -287.244445 where: bonds (distance) C4'-P energy: -56.555 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -82.741 Dist. restrs. and SS energy: -142.200 (S_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: 86 Temperature: 0.950000 Total energy: -1026.656355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.656355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.656355 (E_RNA) where: Base-Base interactions energy: -598.115 where: short stacking energy: -253.112 Base-Backbone interact. energy: 0.504 local terms energy: -285.045989 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -59.140 flat angles P-C4'-P energy: -44.747 tors. eta vs tors. theta energy: -71.943 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: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -998.448813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.448813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.448813 (E_RNA) where: Base-Base interactions energy: -592.254 where: short stacking energy: -245.690 Base-Backbone interact. energy: -0.946 local terms energy: -261.248806 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -63.929 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -67.672 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -983.099398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.099398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.899398 (E_RNA) where: Base-Base interactions energy: -574.778 where: short stacking energy: -240.180 Base-Backbone interact. energy: -0.823 local terms energy: -265.298671 where: bonds (distance) C4'-P energy: -54.315 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -70.380 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: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -953.098890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.098890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.698890 (E_RNA) where: Base-Base interactions energy: -570.468 where: short stacking energy: -235.636 Base-Backbone interact. energy: -1.244 local terms energy: -240.987259 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -57.752 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -64.903 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: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -911.010071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.010071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.810071 (E_RNA) where: Base-Base interactions energy: -543.072 where: short stacking energy: -216.477 Base-Backbone interact. energy: 0.571 local terms energy: -226.308768 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -57.429 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: -142.200 (S_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: 86 Temperature: 1.200000 Total energy: -840.486273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.486273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.486273 (E_RNA) where: Base-Base interactions energy: -478.233 where: short stacking energy: -192.216 Base-Backbone interact. energy: -1.515 local terms energy: -216.738130 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.820 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: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -841.364219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.364219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.164219 (E_RNA) where: Base-Base interactions energy: -487.643 where: short stacking energy: -196.192 Base-Backbone interact. energy: -0.462 local terms energy: -211.059252 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -660.443340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.443340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.043340 (E_RNA) where: Base-Base interactions energy: -370.871 where: short stacking energy: -175.811 Base-Backbone interact. energy: 0.672 local terms energy: -185.844259 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -35.851 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: 86 Temperature: 1.350000 Total energy: -496.838691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.838691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.238691 (E_RNA) where: Base-Base interactions energy: -266.244 where: short stacking energy: -116.450 Base-Backbone interact. energy: -2.322 local terms energy: -152.672752 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -0.410 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1061.331911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.331911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.131911 (E_RNA) where: Base-Base interactions energy: -626.686 where: short stacking energy: -278.264 Base-Backbone interact. energy: -1.594 local terms energy: -290.852128 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -58.972 flat angles C4'-P-C4' energy: -58.514 flat angles P-C4'-P energy: -45.637 tors. eta vs tors. theta energy: -76.804 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1006.048725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.048725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.848725 (E_RNA) where: Base-Base interactions energy: -577.391 where: short stacking energy: -245.033 Base-Backbone interact. energy: -1.091 local terms energy: -285.366377 where: bonds (distance) C4'-P energy: -57.372 bonds (distance) P-C4' energy: -63.047 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -68.774 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: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1017.447734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.447734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.047734 (E_RNA) where: Base-Base interactions energy: -609.104 where: short stacking energy: -242.854 Base-Backbone interact. energy: -0.537 local terms energy: -267.407088 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -65.432 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -70.742 Dist. restrs. and SS energy: -140.400 (S_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: 87 Temperature: 1.050000 Total energy: -955.440039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.440039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.040039 (E_RNA) where: Base-Base interactions energy: -566.762 where: short stacking energy: -237.696 Base-Backbone interact. energy: -0.445 local terms energy: -247.832863 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -67.256 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -978.891913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.891913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.891913 (E_RNA) where: Base-Base interactions energy: -571.017 where: short stacking energy: -248.195 Base-Backbone interact. energy: -0.166 local terms energy: -272.709504 where: bonds (distance) C4'-P energy: -55.394 bonds (distance) P-C4' energy: -60.595 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -69.451 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -898.340815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.340815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.340815 (E_RNA) where: Base-Base interactions energy: -516.289 where: short stacking energy: -201.900 Base-Backbone interact. energy: -1.726 local terms energy: -236.325899 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -60.450 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -51.447 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: 87 Temperature: 1.200000 Total energy: -826.450762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.450762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.850762 (E_RNA) where: Base-Base interactions energy: -457.772 where: short stacking energy: -197.544 Base-Backbone interact. energy: 1.524 local terms energy: -231.602731 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -856.768845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.768845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.168845 (E_RNA) where: Base-Base interactions energy: -477.235 where: short stacking energy: -188.868 Base-Backbone interact. energy: -0.819 local terms energy: -240.115105 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -59.559 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -646.595668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.595668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.995668 (E_RNA) where: Base-Base interactions energy: -360.214 where: short stacking energy: -172.379 Base-Backbone interact. energy: -0.306 local terms energy: -183.475969 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -36.291 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: 87 Temperature: 1.350000 Total energy: -519.576226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.576226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.976226 (E_RNA) where: Base-Base interactions energy: -261.512 where: short stacking energy: -123.038 Base-Backbone interact. energy: 5.721 local terms energy: -188.185985 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1064.167313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.167313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.167313 (E_RNA) where: Base-Base interactions energy: -636.866 where: short stacking energy: -262.884 Base-Backbone interact. energy: -0.773 local terms energy: -282.529240 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -64.591 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -71.154 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: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1031.421762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.421762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.421762 (E_RNA) where: Base-Base interactions energy: -600.128 where: short stacking energy: -253.070 Base-Backbone interact. energy: 1.127 local terms energy: -288.420098 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -76.472 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: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1032.514949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.514949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.514949 (E_RNA) where: Base-Base interactions energy: -602.649 where: short stacking energy: -264.424 Base-Backbone interact. energy: -2.340 local terms energy: -283.525844 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -56.655 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -80.478 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: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -996.518228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.518228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.518228 (E_RNA) where: Base-Base interactions energy: -583.128 where: short stacking energy: -252.901 Base-Backbone interact. energy: -0.784 local terms energy: -268.606195 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -74.233 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -928.464436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.464436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.264436 (E_RNA) where: Base-Base interactions energy: -539.568 where: short stacking energy: -231.491 Base-Backbone interact. energy: 1.497 local terms energy: -248.192792 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -66.257 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: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -872.294509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.294509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.094509 (E_RNA) where: Base-Base interactions energy: -515.459 where: short stacking energy: -204.331 Base-Backbone interact. energy: 2.522 local terms energy: -217.157612 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -50.884 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: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -865.601915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.601915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.401915 (E_RNA) where: Base-Base interactions energy: -479.464 where: short stacking energy: -199.455 Base-Backbone interact. energy: 2.178 local terms energy: -246.115747 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -62.129 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: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -826.305141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.305141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.305141 (E_RNA) where: Base-Base interactions energy: -464.661 where: short stacking energy: -184.966 Base-Backbone interact. energy: 2.722 local terms energy: -220.366087 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -44.203 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: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -646.491329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.491329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.291329 (E_RNA) where: Base-Base interactions energy: -331.715 where: short stacking energy: -148.985 Base-Backbone interact. energy: -0.024 local terms energy: -208.552114 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -40.184 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: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -567.962287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.962287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.762287 (E_RNA) where: Base-Base interactions energy: -303.531 where: short stacking energy: -110.179 Base-Backbone interact. energy: 9.725 local terms energy: -158.955748 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -5.242 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: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1074.503283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.503283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.303283 (E_RNA) where: Base-Base interactions energy: -626.743 where: short stacking energy: -258.889 Base-Backbone interact. energy: 1.488 local terms energy: -307.048059 where: bonds (distance) C4'-P energy: -57.885 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -63.087 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -82.059 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1032.957949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.957949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.757949 (E_RNA) where: Base-Base interactions energy: -628.781 where: short stacking energy: -246.958 Base-Backbone interact. energy: -1.431 local terms energy: -260.545334 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -67.021 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: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1001.718959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.718959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.318959 (E_RNA) where: Base-Base interactions energy: -607.712 where: short stacking energy: -258.618 Base-Backbone interact. energy: -0.229 local terms energy: -253.378608 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -74.501 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: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -982.971286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.971286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.571286 (E_RNA) where: Base-Base interactions energy: -591.815 where: short stacking energy: -247.950 Base-Backbone interact. energy: -1.316 local terms energy: -249.440768 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -77.466 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -921.071904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.071904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.871904 (E_RNA) where: Base-Base interactions energy: -528.690 where: short stacking energy: -216.778 Base-Backbone interact. energy: -1.045 local terms energy: -249.137000 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -57.113 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: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -916.085087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.085087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.085087 (E_RNA) where: Base-Base interactions energy: -542.791 where: short stacking energy: -241.223 Base-Backbone interact. energy: -0.361 local terms energy: -228.933526 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -62.856 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: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -853.560771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.560771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.160771 (E_RNA) where: Base-Base interactions energy: -497.901 where: short stacking energy: -186.564 Base-Backbone interact. energy: -1.731 local terms energy: -213.528132 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: -140.400 (S_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: 89 Temperature: 1.250000 Total energy: -834.666556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.666556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.466556 (E_RNA) where: Base-Base interactions energy: -483.857 where: short stacking energy: -180.337 Base-Backbone interact. energy: 3.098 local terms energy: -211.708187 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -59.515 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -37.415 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: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -674.836688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.836688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.636688 (E_RNA) where: Base-Base interactions energy: -367.463 where: short stacking energy: -146.285 Base-Backbone interact. energy: -1.270 local terms energy: -199.903480 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -44.879 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: 89 Temperature: 1.350000 Total energy: -604.985557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.985557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.985557 (E_RNA) where: Base-Base interactions energy: -341.284 where: short stacking energy: -136.994 Base-Backbone interact. energy: -4.130 local terms energy: -160.571321 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -18.039 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: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1077.917159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.917159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.717159 (E_RNA) where: Base-Base interactions energy: -633.599 where: short stacking energy: -271.408 Base-Backbone interact. energy: -1.630 local terms energy: -300.488024 where: bonds (distance) C4'-P energy: -59.555 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -60.500 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -79.685 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: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1048.290718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.290718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.090718 (E_RNA) where: Base-Base interactions energy: -627.101 where: short stacking energy: -250.037 Base-Backbone interact. energy: -1.073 local terms energy: -277.916770 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -73.039 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: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1008.841032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.841032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.441032 (E_RNA) where: Base-Base interactions energy: -590.736 where: short stacking energy: -256.557 Base-Backbone interact. energy: -1.823 local terms energy: -275.882141 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -73.868 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: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -991.336308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.336308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.936308 (E_RNA) where: Base-Base interactions energy: -574.337 where: short stacking energy: -250.424 Base-Backbone interact. energy: 0.537 local terms energy: -277.135725 where: bonds (distance) C4'-P energy: -57.972 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -55.616 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -75.466 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -936.791822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.791822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.391822 (E_RNA) where: Base-Base interactions energy: -532.829 where: short stacking energy: -229.280 Base-Backbone interact. energy: 3.831 local terms energy: -267.393322 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -37.216 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: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -894.584839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.584839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.384839 (E_RNA) where: Base-Base interactions energy: -534.540 where: short stacking energy: -226.891 Base-Backbone interact. energy: -0.244 local terms energy: -217.601005 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -57.074 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: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -855.673487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.673487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.873487 (E_RNA) where: Base-Base interactions energy: -487.650 where: short stacking energy: -207.636 Base-Backbone interact. energy: 0.987 local terms energy: -232.211229 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -804.764238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.764238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.364238 (E_RNA) where: Base-Base interactions energy: -453.798 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.261 local terms energy: -210.305345 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -36.278 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: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -600.862775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.862775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.662775 (E_RNA) where: Base-Base interactions energy: -302.224 where: short stacking energy: -124.280 Base-Backbone interact. energy: -0.728 local terms energy: -191.710509 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -24.699 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: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -621.628788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.628788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.628788 (E_RNA) where: Base-Base interactions energy: -346.916 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.621 local terms energy: -166.091019 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -23.458 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: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1067.068776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.068776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.068776 (E_RNA) where: Base-Base interactions energy: -631.548 where: short stacking energy: -275.858 Base-Backbone interact. energy: 0.177 local terms energy: -291.697608 where: bonds (distance) C4'-P energy: -54.154 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -65.028 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -81.718 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: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1023.106792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.106792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.706792 (E_RNA) where: Base-Base interactions energy: -607.347 where: short stacking energy: -260.833 Base-Backbone interact. energy: 1.420 local terms energy: -276.779819 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -45.430 tors. eta vs tors. theta energy: -76.798 Dist. restrs. and SS energy: -140.400 (S_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: 91 Temperature: 1.000000 Total energy: -1028.492141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.492141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.292141 (E_RNA) where: Base-Base interactions energy: -619.785 where: short stacking energy: -265.329 Base-Backbone interact. energy: -0.054 local terms energy: -266.453721 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -61.117 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -83.605 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: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -975.834758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.834758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.634758 (E_RNA) where: Base-Base interactions energy: -586.532 where: short stacking energy: -230.677 Base-Backbone interact. energy: -0.852 local terms energy: -246.250527 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -67.245 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: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -929.265888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.265888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.065888 (E_RNA) where: Base-Base interactions energy: -532.968 where: short stacking energy: -218.184 Base-Backbone interact. energy: -0.221 local terms energy: -253.877332 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -63.113 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: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -900.279903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.279903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.679903 (E_RNA) where: Base-Base interactions energy: -518.220 where: short stacking energy: -215.637 Base-Backbone interact. energy: 0.155 local terms energy: -243.614835 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -73.175 Dist. restrs. and SS energy: -138.600 (S_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: 91 Temperature: 1.200000 Total energy: -892.402486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.402486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.402486 (E_RNA) where: Base-Base interactions energy: -516.668 where: short stacking energy: -201.343 Base-Backbone interact. energy: 0.765 local terms energy: -232.499578 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -53.267 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -840.947137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.947137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.747137 (E_RNA) where: Base-Base interactions energy: -490.924 where: short stacking energy: -196.851 Base-Backbone interact. energy: 1.843 local terms energy: -209.665651 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -31.394 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: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -649.981032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.981032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.781032 (E_RNA) where: Base-Base interactions energy: -354.556 where: short stacking energy: -151.329 Base-Backbone interact. energy: -0.817 local terms energy: -188.408257 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -34.695 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: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -632.740245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.740245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.540245 (E_RNA) where: Base-Base interactions energy: -329.274 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.974 local terms energy: -196.292396 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -26.526 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: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1051.554948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.554948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.154948 (E_RNA) where: Base-Base interactions energy: -625.627 where: short stacking energy: -264.941 Base-Backbone interact. energy: -2.072 local terms energy: -283.455596 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -63.273 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -82.529 Dist. restrs. and SS energy: -140.400 (S_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: 92 Temperature: 0.950000 Total energy: -1025.228074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.228074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.828074 (E_RNA) where: Base-Base interactions energy: -606.538 where: short stacking energy: -254.377 Base-Backbone interact. energy: -1.120 local terms energy: -277.169841 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -61.254 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -74.753 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: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1033.987346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.987346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.587346 (E_RNA) where: Base-Base interactions energy: -617.676 where: short stacking energy: -256.707 Base-Backbone interact. energy: -1.011 local terms energy: -274.900679 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -78.366 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: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -954.790746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.790746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.590746 (E_RNA) where: Base-Base interactions energy: -555.558 where: short stacking energy: -225.946 Base-Backbone interact. energy: -1.292 local terms energy: -255.740439 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -63.015 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -921.449458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.449458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.449458 (E_RNA) where: Base-Base interactions energy: -532.221 where: short stacking energy: -228.783 Base-Backbone interact. energy: 0.357 local terms energy: -254.586068 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -61.899 Dist. restrs. and SS energy: -135.000 (S_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: 92 Temperature: 1.150000 Total energy: -906.008276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.008276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.808276 (E_RNA) where: Base-Base interactions energy: -522.097 where: short stacking energy: -210.178 Base-Backbone interact. energy: 0.271 local terms energy: -241.982406 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -59.296 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -57.377 Dist. restrs. and SS energy: -142.200 (S_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: 92 Temperature: 1.200000 Total energy: -837.709334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.709334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.509334 (E_RNA) where: Base-Base interactions energy: -466.330 where: short stacking energy: -193.821 Base-Backbone interact. energy: 1.208 local terms energy: -230.387890 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -56.406 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -36.646 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: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -792.750094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.750094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.750094 (E_RNA) where: Base-Base interactions energy: -452.480 where: short stacking energy: -154.506 Base-Backbone interact. energy: 0.959 local terms energy: -197.228393 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -27.979 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: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -647.038860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.038860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.238860 (E_RNA) where: Base-Base interactions energy: -353.151 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.254 local terms energy: -192.833147 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -37.267 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: 92 Temperature: 1.350000 Total energy: -596.138347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.138347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.538347 (E_RNA) where: Base-Base interactions energy: -318.333 where: short stacking energy: -118.211 Base-Backbone interact. energy: 1.956 local terms energy: -177.162115 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -21.028 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: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1058.839234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.839234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.439234 (E_RNA) where: Base-Base interactions energy: -625.141 where: short stacking energy: -267.822 Base-Backbone interact. energy: -1.091 local terms energy: -292.206880 where: bonds (distance) C4'-P energy: -56.227 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -78.537 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: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1034.599798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.599798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.599798 (E_RNA) where: Base-Base interactions energy: -608.784 where: short stacking energy: -250.446 Base-Backbone interact. energy: -0.736 local terms energy: -281.080029 where: bonds (distance) C4'-P energy: -55.647 bonds (distance) P-C4' energy: -57.935 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -71.337 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: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1013.503747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.503747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.303747 (E_RNA) where: Base-Base interactions energy: -596.847 where: short stacking energy: -238.397 Base-Backbone interact. energy: -1.015 local terms energy: -273.441467 where: bonds (distance) C4'-P energy: -59.459 bonds (distance) P-C4' energy: -56.167 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -68.800 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: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -966.313258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.313258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.313258 (E_RNA) where: Base-Base interactions energy: -558.919 where: short stacking energy: -238.607 Base-Backbone interact. energy: -0.442 local terms energy: -262.952531 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -67.164 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: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -940.031732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.031732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.831732 (E_RNA) where: Base-Base interactions energy: -537.283 where: short stacking energy: -228.121 Base-Backbone interact. energy: -0.221 local terms energy: -260.327724 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -63.345 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: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -926.394578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.394578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.194578 (E_RNA) where: Base-Base interactions energy: -522.876 where: short stacking energy: -220.123 Base-Backbone interact. energy: 0.818 local terms energy: -262.136050 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -65.233 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: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -839.322897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.322897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.122897 (E_RNA) where: Base-Base interactions energy: -489.133 where: short stacking energy: -183.033 Base-Backbone interact. energy: -0.902 local terms energy: -207.087508 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -50.035 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: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -819.763796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.763796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.363796 (E_RNA) where: Base-Base interactions energy: -467.932 where: short stacking energy: -154.112 Base-Backbone interact. energy: -1.567 local terms energy: -209.864620 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -32.442 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: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -651.300321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.300321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.300321 (E_RNA) where: Base-Base interactions energy: -342.140 where: short stacking energy: -140.266 Base-Backbone interact. energy: -1.025 local terms energy: -200.135315 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -36.077 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: -628.680631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.680631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.480631 (E_RNA) where: Base-Base interactions energy: -342.328 where: short stacking energy: -127.817 Base-Backbone interact. energy: -0.707 local terms energy: -170.446376 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -26.290 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: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1069.288823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.288823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.088823 (E_RNA) where: Base-Base interactions energy: -632.991 where: short stacking energy: -263.488 Base-Backbone interact. energy: -0.940 local terms energy: -293.158000 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -56.580 flat angles C4'-P-C4' energy: -57.447 flat angles P-C4'-P energy: -46.272 tors. eta vs tors. theta energy: -77.863 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1031.398045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.398045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.398045 (E_RNA) where: Base-Base interactions energy: -608.344 where: short stacking energy: -251.932 Base-Backbone interact. energy: 0.781 local terms energy: -279.835033 where: bonds (distance) C4'-P energy: -56.241 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -61.044 flat angles P-C4'-P energy: -45.269 tors. eta vs tors. theta energy: -71.585 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: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1013.240261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.240261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.040261 (E_RNA) where: Base-Base interactions energy: -598.127 where: short stacking energy: -250.918 Base-Backbone interact. energy: -1.041 local terms energy: -271.872947 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -59.471 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -71.815 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: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -992.278527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.278527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.878527 (E_RNA) where: Base-Base interactions energy: -577.325 where: short stacking energy: -242.413 Base-Backbone interact. energy: -1.572 local terms energy: -272.980811 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -77.443 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: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -926.361854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.361854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.161854 (E_RNA) where: Base-Base interactions energy: -523.543 where: short stacking energy: -228.716 Base-Backbone interact. energy: -2.183 local terms energy: -258.435207 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -65.994 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: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -863.741498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.741498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.541498 (E_RNA) where: Base-Base interactions energy: -498.356 where: short stacking energy: -206.319 Base-Backbone interact. energy: 1.015 local terms energy: -224.200076 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -49.986 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: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -862.797518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.797518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.797518 (E_RNA) where: Base-Base interactions energy: -524.538 where: short stacking energy: -200.360 Base-Backbone interact. energy: -1.631 local terms energy: -192.627843 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -30.007 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: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -802.364810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.364810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.164810 (E_RNA) where: Base-Base interactions energy: -462.961 where: short stacking energy: -176.799 Base-Backbone interact. energy: -2.794 local terms energy: -194.409753 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -655.880711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.880711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.680711 (E_RNA) where: Base-Base interactions energy: -342.057 where: short stacking energy: -140.911 Base-Backbone interact. energy: -0.353 local terms energy: -198.270441 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -637.012703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.012703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.812703 (E_RNA) where: Base-Base interactions energy: -334.624 where: short stacking energy: -137.472 Base-Backbone interact. energy: -0.475 local terms energy: -195.713096 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -33.707 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: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1084.039139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.039139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.039139 (E_RNA) where: Base-Base interactions energy: -644.419 where: short stacking energy: -271.709 Base-Backbone interact. energy: -0.819 local terms energy: -294.801140 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -63.638 flat angles C4'-P-C4' energy: -62.232 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -79.990 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1045.041304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.041304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.841304 (E_RNA) where: Base-Base interactions energy: -616.576 where: short stacking energy: -269.835 Base-Backbone interact. energy: -0.760 local terms energy: -285.505675 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -57.411 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -84.161 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -998.326705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.326705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.926705 (E_RNA) where: Base-Base interactions energy: -571.162 where: short stacking energy: -249.004 Base-Backbone interact. energy: 0.209 local terms energy: -286.974080 where: bonds (distance) C4'-P energy: -55.503 bonds (distance) P-C4' energy: -62.947 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -73.749 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: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -991.623648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.623648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.423648 (E_RNA) where: Base-Base interactions energy: -581.497 where: short stacking energy: -242.410 Base-Backbone interact. energy: -1.457 local terms energy: -266.469240 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -55.957 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -80.240 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: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -955.316996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.316996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.116996 (E_RNA) where: Base-Base interactions energy: -549.450 where: short stacking energy: -222.656 Base-Backbone interact. energy: -0.751 local terms energy: -262.915880 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -53.966 flat angles C4'-P-C4' energy: -58.864 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -73.530 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: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -932.999144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.999144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.199144 (E_RNA) where: Base-Base interactions energy: -553.661 where: short stacking energy: -223.680 Base-Backbone interact. energy: -0.961 local terms energy: -241.577207 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -69.516 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: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -842.786979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.786979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.386979 (E_RNA) where: Base-Base interactions energy: -475.210 where: short stacking energy: -196.676 Base-Backbone interact. energy: -1.536 local terms energy: -225.641184 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -59.011 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: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -794.136366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.136366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.336366 (E_RNA) where: Base-Base interactions energy: -445.114 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.554 local terms energy: -211.668516 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -713.731559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.731559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.931559 (E_RNA) where: Base-Base interactions energy: -395.387 where: short stacking energy: -142.024 Base-Backbone interact. energy: -1.913 local terms energy: -188.631643 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -24.771 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: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -674.164636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.164636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.964636 (E_RNA) where: Base-Base interactions energy: -382.435 where: short stacking energy: -158.969 Base-Backbone interact. energy: 1.576 local terms energy: -187.105736 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -31.104 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: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1061.556602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.556602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.156602 (E_RNA) where: Base-Base interactions energy: -633.540 where: short stacking energy: -277.537 Base-Backbone interact. energy: -0.115 local terms energy: -287.501020 where: bonds (distance) C4'-P energy: -55.575 bonds (distance) P-C4' energy: -59.473 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -83.056 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1056.545739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.545739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.345739 (E_RNA) where: Base-Base interactions energy: -626.900 where: short stacking energy: -249.481 Base-Backbone interact. energy: 1.012 local terms energy: -288.457899 where: bonds (distance) C4'-P energy: -58.123 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -57.229 flat angles P-C4'-P energy: -45.532 tors. eta vs tors. theta energy: -73.824 Dist. restrs. and SS energy: -142.200 (S_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: 96 Temperature: 1.000000 Total energy: -1024.929005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.929005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.529005 (E_RNA) where: Base-Base interactions energy: -604.291 where: short stacking energy: -257.213 Base-Backbone interact. energy: -0.098 local terms energy: -280.140331 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -61.584 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -80.009 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: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -977.562555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.562555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.562555 (E_RNA) where: Base-Base interactions energy: -587.280 where: short stacking energy: -248.682 Base-Backbone interact. energy: -0.243 local terms energy: -246.040066 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -71.637 Dist. restrs. and SS energy: -144.000 (S_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: 96 Temperature: 1.100000 Total energy: -938.529301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.529301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.329301 (E_RNA) where: Base-Base interactions energy: -549.717 where: short stacking energy: -226.649 Base-Backbone interact. energy: -0.089 local terms energy: -246.523125 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -67.488 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -924.030635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.030635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.030635 (E_RNA) where: Base-Base interactions energy: -534.588 where: short stacking energy: -234.703 Base-Backbone interact. energy: 1.721 local terms energy: -247.163408 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -66.003 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: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -895.858701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.858701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.858701 (E_RNA) where: Base-Base interactions energy: -507.647 where: short stacking energy: -201.789 Base-Backbone interact. energy: -1.407 local terms energy: -242.804226 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -62.829 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -60.874 Dist. restrs. and SS energy: -144.000 (S_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: 96 Temperature: 1.250000 Total energy: -806.876331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.876331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.276331 (E_RNA) where: Base-Base interactions energy: -451.037 where: short stacking energy: -174.145 Base-Backbone interact. energy: -1.957 local terms energy: -215.283009 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -713.934846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.934846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.934846 (E_RNA) where: Base-Base interactions energy: -409.513 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.089 local terms energy: -160.332267 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -21.856 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: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -667.620301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.620301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.420301 (E_RNA) where: Base-Base interactions energy: -370.978 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.730 local terms energy: -189.712127 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -42.256 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: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1061.315491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.315491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.915491 (E_RNA) where: Base-Base interactions energy: -621.255 where: short stacking energy: -269.244 Base-Backbone interact. energy: -0.813 local terms energy: -298.846796 where: bonds (distance) C4'-P energy: -60.044 bonds (distance) P-C4' energy: -62.052 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -73.248 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: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1066.507033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.507033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.507033 (E_RNA) where: Base-Base interactions energy: -637.537 where: short stacking energy: -268.644 Base-Backbone interact. energy: 1.095 local terms energy: -286.065048 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -80.314 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: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1025.832431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.832431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.632431 (E_RNA) where: Base-Base interactions energy: -594.955 where: short stacking energy: -254.178 Base-Backbone interact. energy: -0.400 local terms energy: -288.277176 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -59.670 flat angles C4'-P-C4' energy: -60.233 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -81.455 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: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -946.763558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.763558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.763558 (E_RNA) where: Base-Base interactions energy: -545.465 where: short stacking energy: -229.063 Base-Backbone interact. energy: -0.919 local terms energy: -256.379701 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -71.081 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: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -927.730877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.730877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.730877 (E_RNA) where: Base-Base interactions energy: -541.718 where: short stacking energy: -236.240 Base-Backbone interact. energy: -0.466 local terms energy: -241.546331 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -62.525 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: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -866.861104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.861104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.261104 (E_RNA) where: Base-Base interactions energy: -486.535 where: short stacking energy: -192.762 Base-Backbone interact. energy: -0.902 local terms energy: -240.823560 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -53.376 Dist. restrs. and SS energy: -138.600 (S_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: 97 Temperature: 1.200000 Total energy: -876.074009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.074009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.474009 (E_RNA) where: Base-Base interactions energy: -497.196 where: short stacking energy: -208.380 Base-Backbone interact. energy: -1.594 local terms energy: -238.684369 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -55.731 Dist. restrs. and SS energy: -138.600 (S_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: 97 Temperature: 1.250000 Total energy: -783.763929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.763929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.163929 (E_RNA) where: Base-Base interactions energy: -444.001 where: short stacking energy: -176.521 Base-Backbone interact. energy: -0.209 local terms energy: -200.953741 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -743.991087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.991087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.791087 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -156.641 Base-Backbone interact. energy: -1.474 local terms energy: -182.469431 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -620.252657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.252657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.852657 (E_RNA) where: Base-Base interactions energy: -322.952 where: short stacking energy: -142.476 Base-Backbone interact. energy: 1.971 local terms energy: -194.872540 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -35.404 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: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1076.354733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.354733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.354733 (E_RNA) where: Base-Base interactions energy: -645.069 where: short stacking energy: -268.147 Base-Backbone interact. energy: -0.663 local terms energy: -286.622989 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -63.042 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -84.052 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: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1055.544678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.544678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.344678 (E_RNA) where: Base-Base interactions energy: -642.556 where: short stacking energy: -277.303 Base-Backbone interact. energy: -1.367 local terms energy: -269.422025 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -79.099 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: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1019.393457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.393457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.993457 (E_RNA) where: Base-Base interactions energy: -603.517 where: short stacking energy: -256.478 Base-Backbone interact. energy: -0.389 local terms energy: -275.087966 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -85.208 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: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -944.437253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.437253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.837253 (E_RNA) where: Base-Base interactions energy: -545.345 where: short stacking energy: -235.478 Base-Backbone interact. energy: 0.143 local terms energy: -260.635207 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -64.126 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -940.841678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.841678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.641678 (E_RNA) where: Base-Base interactions energy: -547.812 where: short stacking energy: -225.689 Base-Backbone interact. energy: 4.089 local terms energy: -254.918806 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -64.197 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: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -857.677071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.677071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.677071 (E_RNA) where: Base-Base interactions energy: -468.207 where: short stacking energy: -189.778 Base-Backbone interact. energy: -1.918 local terms energy: -243.552206 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -55.180 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -56.465 Dist. restrs. and SS energy: -144.000 (S_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: 98 Temperature: 1.200000 Total energy: -899.993588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.993588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.593588 (E_RNA) where: Base-Base interactions energy: -526.121 where: short stacking energy: -210.607 Base-Backbone interact. energy: 0.357 local terms energy: -233.829622 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -58.388 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: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -759.655051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.655051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.655051 (E_RNA) where: Base-Base interactions energy: -434.676 where: short stacking energy: -172.042 Base-Backbone interact. energy: 1.561 local terms energy: -200.539733 where: bonds (distance) C4'-P energy: -54.332 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -34.822 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: 98 Temperature: 1.300000 Total energy: -753.540535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.540535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.340535 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -156.083 Base-Backbone interact. energy: -3.026 local terms energy: -189.337775 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -32.003 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: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -615.051886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.051886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.651886 (E_RNA) where: Base-Base interactions energy: -351.532 where: short stacking energy: -144.339 Base-Backbone interact. energy: 0.659 local terms energy: -159.778927 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -28.223 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: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1064.332941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.332941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.132941 (E_RNA) where: Base-Base interactions energy: -635.074 where: short stacking energy: -269.231 Base-Backbone interact. energy: -1.268 local terms energy: -285.790621 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -60.434 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -82.066 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: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1047.753648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.753648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.753648 (E_RNA) where: Base-Base interactions energy: -624.043 where: short stacking energy: -281.275 Base-Backbone interact. energy: -0.623 local terms energy: -279.087933 where: bonds (distance) C4'-P energy: -57.975 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -80.753 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: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1011.812516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.812516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.612516 (E_RNA) where: Base-Base interactions energy: -598.212 where: short stacking energy: -258.849 Base-Backbone interact. energy: -1.077 local terms energy: -270.323740 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -44.352 tors. eta vs tors. theta energy: -67.155 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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -975.910933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.910933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.910933 (E_RNA) where: Base-Base interactions energy: -584.278 where: short stacking energy: -256.690 Base-Backbone interact. energy: -1.555 local terms energy: -246.077339 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -71.400 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: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -947.258345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.258345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.658345 (E_RNA) where: Base-Base interactions energy: -561.269 where: short stacking energy: -233.009 Base-Backbone interact. energy: 3.259 local terms energy: -250.648607 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -67.829 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: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -908.667076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.667076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.067076 (E_RNA) where: Base-Base interactions energy: -530.281 where: short stacking energy: -215.545 Base-Backbone interact. energy: -1.971 local terms energy: -237.814682 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -60.401 Dist. restrs. and SS energy: -138.600 (S_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: 99 Temperature: 1.200000 Total energy: -867.797936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.797936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.597936 (E_RNA) where: Base-Base interactions energy: -480.572 where: short stacking energy: -198.806 Base-Backbone interact. energy: 3.901 local terms energy: -248.926279 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -62.598 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -54.370 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -773.229395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.229395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.829395 (E_RNA) where: Base-Base interactions energy: -433.256 where: short stacking energy: -164.945 Base-Backbone interact. energy: 1.442 local terms energy: -201.015622 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -36.041 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: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -730.672283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.672283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.672283 (E_RNA) where: Base-Base interactions energy: -378.534 where: short stacking energy: -147.891 Base-Backbone interact. energy: 0.199 local terms energy: -226.337168 where: bonds (distance) C4'-P energy: -57.298 bonds (distance) P-C4' energy: -58.573 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -619.680716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.680716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.680716 (E_RNA) where: Base-Base interactions energy: -342.599 where: short stacking energy: -137.030 Base-Backbone interact. energy: 1.796 local terms energy: -170.878464 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -13.053 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: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1073.183919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.183919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.783919 (E_RNA) where: Base-Base interactions energy: -642.626 where: short stacking energy: -264.261 Base-Backbone interact. energy: -2.064 local terms energy: -288.094266 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -58.524 flat angles C4'-P-C4' energy: -65.484 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -76.812 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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1036.361240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.361240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.361240 (E_RNA) where: Base-Base interactions energy: -607.427 where: short stacking energy: -267.645 Base-Backbone interact. energy: -1.611 local terms energy: -283.322514 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -64.435 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -78.677 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: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1008.072115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.072115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.672115 (E_RNA) where: Base-Base interactions energy: -590.649 where: short stacking energy: -232.649 Base-Backbone interact. energy: -0.461 local terms energy: -276.562370 where: bonds (distance) C4'-P energy: -58.393 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -63.694 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -68.611 Dist. restrs. and SS energy: -140.400 (S_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: 100 Temperature: 1.050000 Total energy: -967.087784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.087784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.287784 (E_RNA) where: Base-Base interactions energy: -575.983 where: short stacking energy: -243.564 Base-Backbone interact. energy: 0.933 local terms energy: -255.238144 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -65.344 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -957.429900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.429900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.229900 (E_RNA) where: Base-Base interactions energy: -553.747 where: short stacking energy: -244.629 Base-Backbone interact. energy: 0.553 local terms energy: -262.035591 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -58.474 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -63.278 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: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -911.953130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.953130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.553130 (E_RNA) where: Base-Base interactions energy: -527.722 where: short stacking energy: -227.688 Base-Backbone interact. energy: -1.280 local terms energy: -242.551973 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -61.956 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: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -848.403686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.403686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.203686 (E_RNA) where: Base-Base interactions energy: -478.156 where: short stacking energy: -209.340 Base-Backbone interact. energy: 0.701 local terms energy: -228.749477 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -58.237 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: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -782.279938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.279938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.479938 (E_RNA) where: Base-Base interactions energy: -434.937 where: short stacking energy: -174.927 Base-Backbone interact. energy: -2.117 local terms energy: -208.425415 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -746.905217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.905217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.505217 (E_RNA) where: Base-Base interactions energy: -414.903 where: short stacking energy: -173.888 Base-Backbone interact. energy: 1.068 local terms energy: -201.670042 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -36.929 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: 100 Temperature: 1.350000 Total energy: -607.484892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.484892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.884892 (E_RNA) where: Base-Base interactions energy: -317.411 where: short stacking energy: -133.901 Base-Backbone interact. energy: -1.680 local terms energy: -185.793773 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -32.837 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: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1068.611959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.611959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.611959 (E_RNA) where: Base-Base interactions energy: -635.240 where: short stacking energy: -279.755 Base-Backbone interact. energy: -0.772 local terms energy: -288.600076 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -47.098 tors. eta vs tors. theta energy: -80.152 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: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1019.520816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.520816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.520816 (E_RNA) where: Base-Base interactions energy: -591.566 where: short stacking energy: -241.449 Base-Backbone interact. energy: -0.645 local terms energy: -283.310309 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -39.729 tors. eta vs tors. theta energy: -73.352 Dist. restrs. and SS energy: -144.000 (S_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: 101 Temperature: 1.000000 Total energy: -1010.240335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.240335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.040335 (E_RNA) where: Base-Base interactions energy: -594.708 where: short stacking energy: -250.926 Base-Backbone interact. energy: -0.885 local terms energy: -272.447202 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -37.836 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: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -955.360137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.360137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.160137 (E_RNA) where: Base-Base interactions energy: -556.325 where: short stacking energy: -230.665 Base-Backbone interact. energy: 0.623 local terms energy: -257.458875 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -70.258 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -944.159917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.159917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.959917 (E_RNA) where: Base-Base interactions energy: -554.720 where: short stacking energy: -228.823 Base-Backbone interact. energy: -0.562 local terms energy: -246.677830 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -59.909 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: -142.200 (S_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: 101 Temperature: 1.150000 Total energy: -901.089479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.089479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.889479 (E_RNA) where: Base-Base interactions energy: -516.071 where: short stacking energy: -229.744 Base-Backbone interact. energy: -1.188 local terms energy: -241.629929 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -66.344 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: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -836.652480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.652480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.452480 (E_RNA) where: Base-Base interactions energy: -484.985 where: short stacking energy: -198.679 Base-Backbone interact. energy: -0.529 local terms energy: -208.938300 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -50.621 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: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -770.925303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.925303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.925303 (E_RNA) where: Base-Base interactions energy: -415.673 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.730 local terms energy: -210.521684 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -39.345 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: 101 Temperature: 1.300000 Total energy: -725.247323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.247323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.447323 (E_RNA) where: Base-Base interactions energy: -404.794 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.005 local terms energy: -192.648703 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -27.206 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: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -600.784339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.784339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.184339 (E_RNA) where: Base-Base interactions energy: -314.646 where: short stacking energy: -140.275 Base-Backbone interact. energy: -0.968 local terms energy: -182.570421 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -22.555 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: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1067.831434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.831434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.831434 (E_RNA) where: Base-Base interactions energy: -626.363 where: short stacking energy: -276.241 Base-Backbone interact. energy: 0.314 local terms energy: -297.782693 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -42.800 tors. eta vs tors. theta energy: -81.605 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: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1029.508404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.508404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.508404 (E_RNA) where: Base-Base interactions energy: -610.633 where: short stacking energy: -247.056 Base-Backbone interact. energy: -1.313 local terms energy: -273.562306 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -58.193 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -68.271 Dist. restrs. and SS energy: -144.000 (S_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: 102 Temperature: 1.000000 Total energy: -1022.910346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.910346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.910346 (E_RNA) where: Base-Base interactions energy: -608.614 where: short stacking energy: -262.442 Base-Backbone interact. energy: -1.747 local terms energy: -277.550182 where: bonds (distance) C4'-P energy: -58.824 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -75.675 Dist. restrs. and SS energy: -135.000 (S_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: 102 Temperature: 1.050000 Total energy: -954.581531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.581531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.581531 (E_RNA) where: Base-Base interactions energy: -551.692 where: short stacking energy: -214.272 Base-Backbone interact. energy: -0.350 local terms energy: -258.539441 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -57.916 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -57.912 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: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -934.360588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.360588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.960588 (E_RNA) where: Base-Base interactions energy: -551.334 where: short stacking energy: -236.848 Base-Backbone interact. energy: -1.741 local terms energy: -240.885701 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -66.951 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: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -945.282855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.282855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.282855 (E_RNA) where: Base-Base interactions energy: -567.628 where: short stacking energy: -219.519 Base-Backbone interact. energy: -1.817 local terms energy: -231.837908 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -67.010 Dist. restrs. and SS energy: -144.000 (S_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: 102 Temperature: 1.200000 Total energy: -893.743296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.743296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.343296 (E_RNA) where: Base-Base interactions energy: -509.591 where: short stacking energy: -204.998 Base-Backbone interact. energy: 0.728 local terms energy: -244.480730 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -54.897 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -764.482481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.482481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.282481 (E_RNA) where: Base-Base interactions energy: -434.080 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.977 local terms energy: -187.225954 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -39.127 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: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -761.251559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.251559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.251559 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -179.472 Base-Backbone interact. energy: -1.305 local terms energy: -208.477113 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -47.120 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -580.486420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.486420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.286420 (E_RNA) where: Base-Base interactions energy: -306.669 where: short stacking energy: -112.843 Base-Backbone interact. energy: -0.232 local terms energy: -167.384599 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -18.813 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: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1067.538389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.538389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.338389 (E_RNA) where: Base-Base interactions energy: -637.437 where: short stacking energy: -277.754 Base-Backbone interact. energy: -0.614 local terms energy: -287.287772 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -62.096 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -79.920 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: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1030.083087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.083087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.083087 (E_RNA) where: Base-Base interactions energy: -604.289 where: short stacking energy: -248.100 Base-Backbone interact. energy: 0.468 local terms energy: -282.261956 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -76.222 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: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1005.996607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.996607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.396607 (E_RNA) where: Base-Base interactions energy: -587.573 where: short stacking energy: -251.573 Base-Backbone interact. energy: -1.246 local terms energy: -278.577370 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -75.424 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -965.365373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.365373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.365373 (E_RNA) where: Base-Base interactions energy: -556.178 where: short stacking energy: -237.448 Base-Backbone interact. energy: -1.742 local terms energy: -263.445311 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -64.029 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -70.631 Dist. restrs. and SS energy: -144.000 (S_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: 103 Temperature: 1.100000 Total energy: -936.130766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.130766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.730766 (E_RNA) where: Base-Base interactions energy: -553.400 where: short stacking energy: -234.629 Base-Backbone interact. energy: 0.816 local terms energy: -243.147176 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -66.728 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: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -940.839403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.839403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.439403 (E_RNA) where: Base-Base interactions energy: -550.726 where: short stacking energy: -231.077 Base-Backbone interact. energy: -1.117 local terms energy: -248.596141 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -67.396 Dist. restrs. and SS energy: -140.400 (S_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: 103 Temperature: 1.200000 Total energy: -874.561573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.561573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.361573 (E_RNA) where: Base-Base interactions energy: -498.319 where: short stacking energy: -205.967 Base-Backbone interact. energy: 0.030 local terms energy: -234.073392 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -55.151 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: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -759.438519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.438519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.038519 (E_RNA) where: Base-Base interactions energy: -423.924 where: short stacking energy: -176.268 Base-Backbone interact. energy: -2.285 local terms energy: -192.828748 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: -140.400 (S_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: 103 Temperature: 1.300000 Total energy: -755.063556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.063556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.063556 (E_RNA) where: Base-Base interactions energy: -411.995 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.737 local terms energy: -198.331122 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -595.285910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.285910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.085910 (E_RNA) where: Base-Base interactions energy: -295.545 where: short stacking energy: -124.028 Base-Backbone interact. energy: 2.170 local terms energy: -195.710592 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -14.605 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: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1051.470312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.470312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.470312 (E_RNA) where: Base-Base interactions energy: -624.303 where: short stacking energy: -269.377 Base-Backbone interact. energy: -1.594 local terms energy: -281.573304 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -78.225 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: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1022.851587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.851587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.651587 (E_RNA) where: Base-Base interactions energy: -603.357 where: short stacking energy: -250.442 Base-Backbone interact. energy: 1.289 local terms energy: -278.583299 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -57.020 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -44.374 tors. eta vs tors. theta energy: -70.400 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: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1024.239036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.239036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.239036 (E_RNA) where: Base-Base interactions energy: -610.953 where: short stacking energy: -252.948 Base-Backbone interact. energy: 0.258 local terms energy: -269.544029 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -64.993 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -71.389 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: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -972.199311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.199311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.999311 (E_RNA) where: Base-Base interactions energy: -554.422 where: short stacking energy: -236.144 Base-Backbone interact. energy: 0.919 local terms energy: -276.497025 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -70.354 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -948.039098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.039098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.039098 (E_RNA) where: Base-Base interactions energy: -554.119 where: short stacking energy: -249.165 Base-Backbone interact. energy: -0.300 local terms energy: -249.619991 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -69.612 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: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -950.590580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.590580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.190580 (E_RNA) where: Base-Base interactions energy: -567.285 where: short stacking energy: -236.206 Base-Backbone interact. energy: 0.613 local terms energy: -243.518747 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -60.784 Dist. restrs. and SS energy: -140.400 (S_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: 104 Temperature: 1.200000 Total energy: -845.847849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.847849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.447849 (E_RNA) where: Base-Base interactions energy: -472.657 where: short stacking energy: -182.187 Base-Backbone interact. energy: -1.057 local terms energy: -231.734152 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: -140.400 (S_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: 104 Temperature: 1.250000 Total energy: -771.154294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.154294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.154294 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -176.007 Base-Backbone interact. energy: 4.094 local terms energy: -197.970069 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -53.129 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: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -798.220800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.220800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.820800 (E_RNA) where: Base-Base interactions energy: -431.154 where: short stacking energy: -176.954 Base-Backbone interact. energy: -1.729 local terms energy: -224.937699 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -50.322 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: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -610.681194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.681194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.281194 (E_RNA) where: Base-Base interactions energy: -318.488 where: short stacking energy: -132.532 Base-Backbone interact. energy: 0.983 local terms energy: -188.776255 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -24.499 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: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1046.956226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.956226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.556226 (E_RNA) where: Base-Base interactions energy: -622.798 where: short stacking energy: -271.336 Base-Backbone interact. energy: -0.710 local terms energy: -283.048208 where: bonds (distance) C4'-P energy: -52.955 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -79.397 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: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1038.843041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.843041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.443041 (E_RNA) where: Base-Base interactions energy: -603.333 where: short stacking energy: -254.578 Base-Backbone interact. energy: -1.126 local terms energy: -293.984057 where: bonds (distance) C4'-P energy: -62.434 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -47.282 tors. eta vs tors. theta energy: -72.851 Dist. restrs. and SS energy: -140.400 (S_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: 105 Temperature: 1.000000 Total energy: -1006.476557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.476557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.476557 (E_RNA) where: Base-Base interactions energy: -587.506 where: short stacking energy: -249.243 Base-Backbone interact. energy: -1.810 local terms energy: -273.160076 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -74.682 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: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -964.374941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.374941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.174941 (E_RNA) where: Base-Base interactions energy: -564.127 where: short stacking energy: -243.197 Base-Backbone interact. energy: -1.685 local terms energy: -256.362689 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -58.527 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -71.421 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: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -939.006540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.006540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.006540 (E_RNA) where: Base-Base interactions energy: -560.997 where: short stacking energy: -225.332 Base-Backbone interact. energy: -0.310 local terms energy: -233.699016 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -53.541 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: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -899.566958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.566958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.766958 (E_RNA) where: Base-Base interactions energy: -532.830 where: short stacking energy: -219.649 Base-Backbone interact. energy: 2.779 local terms energy: -232.715764 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -64.170 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -927.908943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.908943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.708943 (E_RNA) where: Base-Base interactions energy: -557.693 where: short stacking energy: -237.784 Base-Backbone interact. energy: -1.415 local terms energy: -226.600292 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -68.149 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: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -831.445251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.445251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.045251 (E_RNA) where: Base-Base interactions energy: -475.300 where: short stacking energy: -179.710 Base-Backbone interact. energy: -0.118 local terms energy: -215.627959 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -42.428 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: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -777.159427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.159427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.159427 (E_RNA) where: Base-Base interactions energy: -421.959 where: short stacking energy: -172.345 Base-Backbone interact. energy: 1.405 local terms energy: -212.606199 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -40.053 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: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -608.830253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.830253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.830253 (E_RNA) where: Base-Base interactions energy: -319.854 where: short stacking energy: -128.892 Base-Backbone interact. energy: -1.144 local terms energy: -179.831704 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -19.737 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: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1048.526228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.526228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.926228 (E_RNA) where: Base-Base interactions energy: -612.512 where: short stacking energy: -256.734 Base-Backbone interact. energy: -1.853 local terms energy: -295.561609 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -60.321 flat angles C4'-P-C4' energy: -62.107 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -78.784 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1029.322225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.322225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.722225 (E_RNA) where: Base-Base interactions energy: -607.843 where: short stacking energy: -258.603 Base-Backbone interact. energy: -1.620 local terms energy: -281.259293 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -57.333 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -75.350 Dist. restrs. and SS energy: -138.600 (S_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: 106 Temperature: 1.000000 Total energy: -1012.975957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.975957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.575957 (E_RNA) where: Base-Base interactions energy: -612.859 where: short stacking energy: -273.718 Base-Backbone interact. energy: 0.636 local terms energy: -260.352347 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -79.324 Dist. restrs. and SS energy: -140.400 (S_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: 106 Temperature: 1.050000 Total energy: -989.081617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.081617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.081617 (E_RNA) where: Base-Base interactions energy: -596.436 where: short stacking energy: -244.673 Base-Backbone interact. energy: 2.321 local terms energy: -250.966945 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -61.882 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -65.322 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: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -932.790320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.790320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.590320 (E_RNA) where: Base-Base interactions energy: -557.576 where: short stacking energy: -224.651 Base-Backbone interact. energy: 1.053 local terms energy: -234.067651 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -59.232 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: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -874.777242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.777242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.777242 (E_RNA) where: Base-Base interactions energy: -509.275 where: short stacking energy: -206.282 Base-Backbone interact. energy: -2.032 local terms energy: -219.470628 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -53.297 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: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -913.862116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.862116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.062116 (E_RNA) where: Base-Base interactions energy: -530.845 where: short stacking energy: -227.990 Base-Backbone interact. energy: 0.871 local terms energy: -247.088108 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -66.477 Dist. restrs. and SS energy: -136.800 (S_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: 106 Temperature: 1.250000 Total energy: -836.073855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.073855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.073855 (E_RNA) where: Base-Base interactions energy: -487.388 where: short stacking energy: -208.557 Base-Backbone interact. energy: -1.143 local terms energy: -212.543497 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -759.500074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.500074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.100074 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -169.260 Base-Backbone interact. energy: -2.719 local terms energy: -191.180119 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -586.772547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.772547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.772547 (E_RNA) where: Base-Base interactions energy: -304.049 where: short stacking energy: -130.456 Base-Backbone interact. energy: -0.361 local terms energy: -183.362664 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -23.652 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: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1048.955141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.955141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.755141 (E_RNA) where: Base-Base interactions energy: -615.342 where: short stacking energy: -260.803 Base-Backbone interact. energy: 1.245 local terms energy: -292.658026 where: bonds (distance) C4'-P energy: -60.506 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -78.576 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: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1033.245252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.245252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.245252 (E_RNA) where: Base-Base interactions energy: -611.714 where: short stacking energy: -268.865 Base-Backbone interact. energy: -0.242 local terms energy: -277.289500 where: bonds (distance) C4'-P energy: -58.153 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -81.534 Dist. restrs. and SS energy: -144.000 (S_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: 107 Temperature: 1.000000 Total energy: -1029.030778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.030778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.430778 (E_RNA) where: Base-Base interactions energy: -599.337 where: short stacking energy: -266.295 Base-Backbone interact. energy: 0.191 local terms energy: -291.285143 where: bonds (distance) C4'-P energy: -55.846 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -62.963 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -85.602 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -981.033931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.033931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.833931 (E_RNA) where: Base-Base interactions energy: -564.507 where: short stacking energy: -245.143 Base-Backbone interact. energy: -0.425 local terms energy: -273.901631 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -58.582 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -76.887 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: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -945.822493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.822493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.622493 (E_RNA) where: Base-Base interactions energy: -574.376 where: short stacking energy: -230.902 Base-Backbone interact. energy: -0.912 local terms energy: -228.335241 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -63.139 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -916.976614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.976614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.776614 (E_RNA) where: Base-Base interactions energy: -527.584 where: short stacking energy: -220.081 Base-Backbone interact. energy: 1.200 local terms energy: -248.392166 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -69.047 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: 107 Temperature: 1.200000 Total energy: -837.842190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.842190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.842190 (E_RNA) where: Base-Base interactions energy: -472.552 where: short stacking energy: -190.634 Base-Backbone interact. energy: 0.014 local terms energy: -221.304138 where: bonds (distance) C4'-P energy: -54.414 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -48.391 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: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -805.842871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.842871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.442871 (E_RNA) where: Base-Base interactions energy: -452.907 where: short stacking energy: -185.649 Base-Backbone interact. energy: 2.493 local terms energy: -215.028773 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -38.952 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: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -825.798124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.798124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.598124 (E_RNA) where: Base-Base interactions energy: -456.785 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.222 local terms energy: -226.591714 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -50.820 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: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -621.253249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.253249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.853249 (E_RNA) where: Base-Base interactions energy: -333.349 where: short stacking energy: -114.962 Base-Backbone interact. energy: -0.834 local terms energy: -182.670595 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -18.485 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: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1053.880172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.880172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.680172 (E_RNA) where: Base-Base interactions energy: -618.016 where: short stacking energy: -262.407 Base-Backbone interact. energy: -2.410 local terms energy: -291.254637 where: bonds (distance) C4'-P energy: -56.857 bonds (distance) P-C4' energy: -63.215 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -73.929 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: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1024.612432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.612432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.612432 (E_RNA) where: Base-Base interactions energy: -607.339 where: short stacking energy: -258.757 Base-Backbone interact. energy: -0.121 local terms energy: -273.152646 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -75.839 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: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1002.716382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.716382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.716382 (E_RNA) where: Base-Base interactions energy: -576.506 where: short stacking energy: -246.927 Base-Backbone interact. energy: -0.524 local terms energy: -281.686142 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -74.971 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: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -971.370287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.370287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.770287 (E_RNA) where: Base-Base interactions energy: -572.847 where: short stacking energy: -236.379 Base-Backbone interact. energy: -1.449 local terms energy: -258.474192 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -63.935 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -70.486 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -944.269616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.269616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.269616 (E_RNA) where: Base-Base interactions energy: -544.079 where: short stacking energy: -222.104 Base-Backbone interact. energy: -0.555 local terms energy: -255.635296 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -57.304 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -69.564 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: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -915.355133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.355133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.155133 (E_RNA) where: Base-Base interactions energy: -536.894 where: short stacking energy: -235.718 Base-Backbone interact. energy: 1.602 local terms energy: -237.862584 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -57.831 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: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -875.874399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.874399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.474399 (E_RNA) where: Base-Base interactions energy: -504.836 where: short stacking energy: -202.852 Base-Backbone interact. energy: 1.330 local terms energy: -231.969063 where: bonds (distance) C4'-P energy: -57.610 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -55.102 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: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -752.355812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.355812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.755812 (E_RNA) where: Base-Base interactions energy: -397.736 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.731 local terms energy: -215.289168 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -29.184 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: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -827.701848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.701848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.101848 (E_RNA) where: Base-Base interactions energy: -493.515 where: short stacking energy: -183.384 Base-Backbone interact. energy: 0.959 local terms energy: -196.545854 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -49.174 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: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -619.572210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.572210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.372210 (E_RNA) where: Base-Base interactions energy: -345.459 where: short stacking energy: -135.153 Base-Backbone interact. energy: 1.160 local terms energy: -169.073875 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -30.828 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: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1030.591714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.591714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.391714 (E_RNA) where: Base-Base interactions energy: -604.694 where: short stacking energy: -245.861 Base-Backbone interact. energy: -0.769 local terms energy: -282.929022 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -42.900 tors. eta vs tors. theta energy: -74.413 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1050.008130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.008130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.008130 (E_RNA) where: Base-Base interactions energy: -642.879 where: short stacking energy: -279.216 Base-Backbone interact. energy: 1.925 local terms energy: -265.054580 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -75.209 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: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -993.447402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.447402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.447402 (E_RNA) where: Base-Base interactions energy: -569.949 where: short stacking energy: -256.938 Base-Backbone interact. energy: -0.086 local terms energy: -279.413096 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -45.943 tors. eta vs tors. theta energy: -76.154 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: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -940.155470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.155470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.155470 (E_RNA) where: Base-Base interactions energy: -533.884 where: short stacking energy: -231.108 Base-Backbone interact. energy: -1.879 local terms energy: -260.393024 where: bonds (distance) C4'-P energy: -60.377 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -61.733 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: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -985.696353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.696353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.096353 (E_RNA) where: Base-Base interactions energy: -565.312 where: short stacking energy: -251.115 Base-Backbone interact. energy: -2.596 local terms energy: -279.187977 where: bonds (distance) C4'-P energy: -55.636 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -58.516 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -73.484 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: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -878.914793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.914793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.714793 (E_RNA) where: Base-Base interactions energy: -502.173 where: short stacking energy: -205.950 Base-Backbone interact. energy: -0.967 local terms energy: -233.574775 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -64.428 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: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -882.356939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.356939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.956939 (E_RNA) where: Base-Base interactions energy: -488.721 where: short stacking energy: -196.301 Base-Backbone interact. energy: -2.196 local terms energy: -251.039424 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -44.714 tors. eta vs tors. theta energy: -64.536 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: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -873.228608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.228608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.028608 (E_RNA) where: Base-Base interactions energy: -518.736 where: short stacking energy: -205.681 Base-Backbone interact. energy: 0.177 local terms energy: -212.469287 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -53.035 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: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -776.327967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.327967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.927967 (E_RNA) where: Base-Base interactions energy: -443.654 where: short stacking energy: -183.161 Base-Backbone interact. energy: -1.287 local terms energy: -190.986844 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -45.687 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: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -632.752133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.752133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.352133 (E_RNA) where: Base-Base interactions energy: -364.985 where: short stacking energy: -163.204 Base-Backbone interact. energy: 2.368 local terms energy: -165.735707 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -28.446 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: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1040.983220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.983220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.983220 (E_RNA) where: Base-Base interactions energy: -620.199 where: short stacking energy: -251.365 Base-Backbone interact. energy: -1.832 local terms energy: -274.953080 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -74.241 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1036.557962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.557962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.557962 (E_RNA) where: Base-Base interactions energy: -606.698 where: short stacking energy: -277.064 Base-Backbone interact. energy: -1.072 local terms energy: -284.787657 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -62.441 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -80.828 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: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -989.145538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.145538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.945538 (E_RNA) where: Base-Base interactions energy: -573.957 where: short stacking energy: -242.585 Base-Backbone interact. energy: -1.028 local terms energy: -271.961121 where: bonds (distance) C4'-P energy: -56.616 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -76.334 Dist. restrs. and SS energy: -142.200 (S_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: 110 Temperature: 1.050000 Total energy: -960.014151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.014151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.814151 (E_RNA) where: Base-Base interactions energy: -559.812 where: short stacking energy: -227.719 Base-Backbone interact. energy: 0.004 local terms energy: -258.006154 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -61.062 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -63.871 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: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -960.746635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.746635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.346635 (E_RNA) where: Base-Base interactions energy: -560.604 where: short stacking energy: -227.017 Base-Backbone interact. energy: -0.448 local terms energy: -259.293767 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -72.603 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: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -866.344439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.344439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.144439 (E_RNA) where: Base-Base interactions energy: -492.176 where: short stacking energy: -193.992 Base-Backbone interact. energy: 3.191 local terms energy: -235.160283 where: bonds (distance) C4'-P energy: -53.994 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -49.632 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: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -885.743464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.743464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.943464 (E_RNA) where: Base-Base interactions energy: -519.094 where: short stacking energy: -215.529 Base-Backbone interact. energy: -1.567 local terms energy: -228.282629 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -62.326 Dist. restrs. and SS energy: -136.800 (S_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: 110 Temperature: 1.250000 Total energy: -842.630375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.630375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.230375 (E_RNA) where: Base-Base interactions energy: -481.111 where: short stacking energy: -195.102 Base-Backbone interact. energy: 1.474 local terms energy: -222.593117 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -58.974 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -747.123633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.123633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.123633 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -165.814 Base-Backbone interact. energy: -1.209 local terms energy: -177.516404 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -34.281 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: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -607.443171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.443171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.843171 (E_RNA) where: Base-Base interactions energy: -315.285 where: short stacking energy: -131.816 Base-Backbone interact. energy: -0.887 local terms energy: -188.671477 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -14.305 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: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1058.492342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.492342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.092342 (E_RNA) where: Base-Base interactions energy: -630.092 where: short stacking energy: -272.300 Base-Backbone interact. energy: -1.279 local terms energy: -286.721783 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -59.140 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -81.686 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: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1028.994769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.994769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.994769 (E_RNA) where: Base-Base interactions energy: -609.400 where: short stacking energy: -270.111 Base-Backbone interact. energy: -0.587 local terms energy: -275.007596 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -85.279 Dist. restrs. and SS energy: -144.000 (S_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: 111 Temperature: 1.000000 Total energy: -1024.228798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.228798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.028798 (E_RNA) where: Base-Base interactions energy: -603.714 where: short stacking energy: -260.287 Base-Backbone interact. energy: -1.872 local terms energy: -276.442718 where: bonds (distance) C4'-P energy: -51.411 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -63.106 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -76.287 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: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -955.431881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.431881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.431881 (E_RNA) where: Base-Base interactions energy: -558.062 where: short stacking energy: -215.754 Base-Backbone interact. energy: 2.959 local terms energy: -256.328845 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -55.055 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -63.208 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: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -943.606832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.606832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.406832 (E_RNA) where: Base-Base interactions energy: -547.543 where: short stacking energy: -233.882 Base-Backbone interact. energy: -0.322 local terms energy: -253.542215 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -74.600 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: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -885.757859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.757859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.357859 (E_RNA) where: Base-Base interactions energy: -504.483 where: short stacking energy: -207.864 Base-Backbone interact. energy: -2.568 local terms energy: -238.306368 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -58.101 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -59.502 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -830.209365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.209365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.209365 (E_RNA) where: Base-Base interactions energy: -481.516 where: short stacking energy: -189.864 Base-Backbone interact. energy: -0.686 local terms energy: -204.007404 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -46.764 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: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -828.103939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.103939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.903939 (E_RNA) where: Base-Base interactions energy: -461.414 where: short stacking energy: -181.970 Base-Backbone interact. energy: -1.045 local terms energy: -223.445307 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -49.534 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: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -752.754659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.754659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.754659 (E_RNA) where: Base-Base interactions energy: -410.207 where: short stacking energy: -148.821 Base-Backbone interact. energy: -1.428 local terms energy: -197.120450 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -619.452276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.452276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.452276 (E_RNA) where: Base-Base interactions energy: -347.897 where: short stacking energy: -143.566 Base-Backbone interact. energy: 0.159 local terms energy: -163.714466 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -25.158 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: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1071.317733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.317733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.117733 (E_RNA) where: Base-Base interactions energy: -631.230 where: short stacking energy: -265.526 Base-Backbone interact. energy: -0.748 local terms energy: -297.139246 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -61.705 flat angles C4'-P-C4' energy: -65.187 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -81.569 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: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1013.056589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.056589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.256589 (E_RNA) where: Base-Base interactions energy: -598.900 where: short stacking energy: -250.905 Base-Backbone interact. energy: -1.749 local terms energy: -275.606945 where: bonds (distance) C4'-P energy: -53.867 bonds (distance) P-C4' energy: -58.585 flat angles C4'-P-C4' energy: -58.744 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -69.282 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: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1002.986780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.986780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.986780 (E_RNA) where: Base-Base interactions energy: -580.095 where: short stacking energy: -262.966 Base-Backbone interact. energy: -0.594 local terms energy: -278.297156 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -84.804 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: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -957.801625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.801625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.601625 (E_RNA) where: Base-Base interactions energy: -554.531 where: short stacking energy: -227.604 Base-Backbone interact. energy: -1.529 local terms energy: -259.541852 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -65.388 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: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -923.239722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.239722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.639722 (E_RNA) where: Base-Base interactions energy: -510.858 where: short stacking energy: -225.213 Base-Backbone interact. energy: -0.989 local terms energy: -272.792497 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -47.653 tors. eta vs tors. theta energy: -73.750 Dist. restrs. and SS energy: -138.600 (S_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: 112 Temperature: 1.150000 Total energy: -914.045696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.045696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.445696 (E_RNA) where: Base-Base interactions energy: -534.177 where: short stacking energy: -218.517 Base-Backbone interact. energy: -1.176 local terms energy: -240.092522 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -62.392 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -60.294 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: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -856.468510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.468510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.868510 (E_RNA) where: Base-Base interactions energy: -471.952 where: short stacking energy: -198.745 Base-Backbone interact. energy: -0.526 local terms energy: -245.390281 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -61.720 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -54.624 Dist. restrs. and SS energy: -138.600 (S_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: 112 Temperature: 1.250000 Total energy: -795.912716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.912716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.912716 (E_RNA) where: Base-Base interactions energy: -466.652 where: short stacking energy: -190.456 Base-Backbone interact. energy: -0.829 local terms energy: -193.431626 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -711.523289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.523289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.123289 (E_RNA) where: Base-Base interactions energy: -399.133 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.891 local terms energy: -180.099379 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -22.909 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: 112 Temperature: 1.350000 Total energy: -591.610394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.610394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.610394 (E_RNA) where: Base-Base interactions energy: -326.436 where: short stacking energy: -122.545 Base-Backbone interact. energy: 1.007 local terms energy: -158.180932 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -21.135 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: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1070.907899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.907899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.707899 (E_RNA) where: Base-Base interactions energy: -631.617 where: short stacking energy: -269.848 Base-Backbone interact. energy: -1.341 local terms energy: -295.749444 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -64.687 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -85.571 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: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1008.001513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.001513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.001513 (E_RNA) where: Base-Base interactions energy: -604.159 where: short stacking energy: -271.370 Base-Backbone interact. energy: -0.705 local terms energy: -259.136987 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -80.592 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: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -987.636791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.636791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.036791 (E_RNA) where: Base-Base interactions energy: -571.524 where: short stacking energy: -258.079 Base-Backbone interact. energy: -0.501 local terms energy: -277.012015 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -61.814 flat angles P-C4'-P energy: -45.198 tors. eta vs tors. theta energy: -70.989 Dist. restrs. and SS energy: -138.600 (S_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: 113 Temperature: 1.050000 Total energy: -963.676116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.676116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.676116 (E_RNA) where: Base-Base interactions energy: -559.218 where: short stacking energy: -233.389 Base-Backbone interact. energy: -2.608 local terms energy: -257.849740 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -61.528 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -933.649727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.649727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.649727 (E_RNA) where: Base-Base interactions energy: -561.666 where: short stacking energy: -217.585 Base-Backbone interact. energy: 3.364 local terms energy: -231.347839 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -51.877 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: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -923.199332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.199332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.799332 (E_RNA) where: Base-Base interactions energy: -532.785 where: short stacking energy: -221.297 Base-Backbone interact. energy: -0.821 local terms energy: -249.192961 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -62.742 Dist. restrs. and SS energy: -140.400 (S_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: 113 Temperature: 1.200000 Total energy: -832.241243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.241243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.041243 (E_RNA) where: Base-Base interactions energy: -462.646 where: short stacking energy: -196.779 Base-Backbone interact. energy: 2.871 local terms energy: -230.266983 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: -142.200 (S_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: 113 Temperature: 1.250000 Total energy: -831.012261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.012261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.012261 (E_RNA) where: Base-Base interactions energy: -473.706 where: short stacking energy: -206.882 Base-Backbone interact. energy: -0.362 local terms energy: -212.943838 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -54.387 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -724.974182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.974182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.774182 (E_RNA) where: Base-Base interactions energy: -382.571 where: short stacking energy: -145.378 Base-Backbone interact. energy: 2.520 local terms energy: -211.723769 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -34.256 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: 113 Temperature: 1.350000 Total energy: -621.346519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.346519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.146519 (E_RNA) where: Base-Base interactions energy: -353.096 where: short stacking energy: -134.026 Base-Backbone interact. energy: 1.077 local terms energy: -163.127409 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -19.273 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: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1061.535145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.535145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.335145 (E_RNA) where: Base-Base interactions energy: -635.660 where: short stacking energy: -272.766 Base-Backbone interact. energy: -0.467 local terms energy: -283.208653 where: bonds (distance) C4'-P energy: -59.282 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -62.966 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -78.138 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: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1028.782482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.782482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.182482 (E_RNA) where: Base-Base interactions energy: -605.474 where: short stacking energy: -247.127 Base-Backbone interact. energy: 0.661 local terms energy: -285.369351 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -59.248 flat angles C4'-P-C4' energy: -66.101 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -71.177 Dist. restrs. and SS energy: -138.600 (S_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: 114 Temperature: 1.000000 Total energy: -1031.690554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.690554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.690554 (E_RNA) where: Base-Base interactions energy: -606.695 where: short stacking energy: -255.784 Base-Backbone interact. energy: -1.299 local terms energy: -279.696256 where: bonds (distance) C4'-P energy: -55.182 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -71.620 Dist. restrs. and SS energy: -144.000 (S_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: 114 Temperature: 1.050000 Total energy: -934.489778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.489778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.489778 (E_RNA) where: Base-Base interactions energy: -541.395 where: short stacking energy: -228.637 Base-Backbone interact. energy: 1.198 local terms energy: -250.292686 where: bonds (distance) C4'-P energy: -56.208 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -60.288 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: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -941.143561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.143561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.943561 (E_RNA) where: Base-Base interactions energy: -549.337 where: short stacking energy: -228.146 Base-Backbone interact. energy: -0.462 local terms energy: -258.144493 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -64.771 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -940.319551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.319551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.719551 (E_RNA) where: Base-Base interactions energy: -550.178 where: short stacking energy: -229.876 Base-Backbone interact. energy: -0.410 local terms energy: -251.131076 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -65.572 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: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -854.587852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.587852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.587852 (E_RNA) where: Base-Base interactions energy: -488.289 where: short stacking energy: -222.230 Base-Backbone interact. energy: 0.578 local terms energy: -231.877230 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -65.468 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -811.549152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.549152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.349152 (E_RNA) where: Base-Base interactions energy: -456.533 where: short stacking energy: -184.957 Base-Backbone interact. energy: -0.653 local terms energy: -212.163907 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -43.718 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: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -750.586903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.586903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.586903 (E_RNA) where: Base-Base interactions energy: -406.186 where: short stacking energy: -169.090 Base-Backbone interact. energy: 0.228 local terms energy: -209.628087 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -39.528 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: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -605.741610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.741610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.741610 (E_RNA) where: Base-Base interactions energy: -320.352 where: short stacking energy: -130.806 Base-Backbone interact. energy: -0.130 local terms energy: -177.260205 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -27.959 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: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1067.777973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.777973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.777973 (E_RNA) where: Base-Base interactions energy: -623.191 where: short stacking energy: -266.135 Base-Backbone interact. energy: -0.360 local terms energy: -300.227265 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -58.820 flat angles C4'-P-C4' energy: -62.756 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -84.297 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: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1016.417930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.417930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.417930 (E_RNA) where: Base-Base interactions energy: -590.872 where: short stacking energy: -258.387 Base-Backbone interact. energy: 0.949 local terms energy: -282.494822 where: bonds (distance) C4'-P energy: -59.147 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -77.202 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: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1014.341707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.341707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.141707 (E_RNA) where: Base-Base interactions energy: -585.787 where: short stacking energy: -248.941 Base-Backbone interact. energy: -1.414 local terms energy: -284.940315 where: bonds (distance) C4'-P energy: -52.517 bonds (distance) P-C4' energy: -58.414 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -44.692 tors. eta vs tors. theta energy: -69.137 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: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -962.823541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.823541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.423541 (E_RNA) where: Base-Base interactions energy: -558.065 where: short stacking energy: -232.797 Base-Backbone interact. energy: -0.670 local terms energy: -263.688291 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -68.815 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -928.555601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.555601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.355601 (E_RNA) where: Base-Base interactions energy: -545.959 where: short stacking energy: -224.733 Base-Backbone interact. energy: -1.360 local terms energy: -239.037197 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -54.351 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -60.106 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: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -933.516945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.516945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.316945 (E_RNA) where: Base-Base interactions energy: -555.827 where: short stacking energy: -227.679 Base-Backbone interact. energy: -0.558 local terms energy: -234.931590 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -65.174 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -64.135 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -830.495421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.495421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.095421 (E_RNA) where: Base-Base interactions energy: -457.757 where: short stacking energy: -179.227 Base-Backbone interact. energy: 0.518 local terms energy: -232.856281 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -60.789 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -822.986353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.986353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.586353 (E_RNA) where: Base-Base interactions energy: -446.180 where: short stacking energy: -174.481 Base-Backbone interact. energy: -0.299 local terms energy: -236.107147 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -32.235 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: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -751.047845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.047845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.047845 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -173.993 Base-Backbone interact. energy: -1.375 local terms energy: -183.075492 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -617.231083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.231083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.831083 (E_RNA) where: Base-Base interactions energy: -344.175 where: short stacking energy: -139.814 Base-Backbone interact. energy: 0.405 local terms energy: -169.061029 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -20.816 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: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1042.013112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.013112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.013112 (E_RNA) where: Base-Base interactions energy: -602.661 where: short stacking energy: -263.084 Base-Backbone interact. energy: -0.375 local terms energy: -294.977551 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -64.124 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -77.911 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1036.618635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.618635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.418635 (E_RNA) where: Base-Base interactions energy: -607.875 where: short stacking energy: -274.842 Base-Backbone interact. energy: -1.365 local terms energy: -285.177760 where: bonds (distance) C4'-P energy: -57.745 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -63.103 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -76.892 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -988.926361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.926361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.926361 (E_RNA) where: Base-Base interactions energy: -588.791 where: short stacking energy: -258.909 Base-Backbone interact. energy: -1.515 local terms energy: -254.620372 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -76.060 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -977.855766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.855766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.855766 (E_RNA) where: Base-Base interactions energy: -574.409 where: short stacking energy: -248.186 Base-Backbone interact. energy: -0.539 local terms energy: -267.906896 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -65.674 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -971.529164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.529164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.729164 (E_RNA) where: Base-Base interactions energy: -565.491 where: short stacking energy: -227.145 Base-Backbone interact. energy: -1.076 local terms energy: -268.161886 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -68.012 Dist. restrs. and SS energy: -136.800 (S_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: 116 Temperature: 1.150000 Total energy: -907.781630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.781630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.981630 (E_RNA) where: Base-Base interactions energy: -533.936 where: short stacking energy: -224.147 Base-Backbone interact. energy: 0.412 local terms energy: -237.457602 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -61.285 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -854.014312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.014312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.014312 (E_RNA) where: Base-Base interactions energy: -470.747 where: short stacking energy: -179.681 Base-Backbone interact. energy: -0.727 local terms energy: -238.540178 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -57.032 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: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -831.786879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.786879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.786879 (E_RNA) where: Base-Base interactions energy: -475.321 where: short stacking energy: -187.608 Base-Backbone interact. energy: 0.694 local terms energy: -213.159853 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -740.787540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.787540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.787540 (E_RNA) where: Base-Base interactions energy: -415.697 where: short stacking energy: -161.198 Base-Backbone interact. energy: 0.288 local terms energy: -190.378524 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -618.456862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.456862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.456862 (E_RNA) where: Base-Base interactions energy: -346.815 where: short stacking energy: -148.270 Base-Backbone interact. energy: 3.079 local terms energy: -166.720480 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -29.734 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: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1043.799245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.799245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.599245 (E_RNA) where: Base-Base interactions energy: -618.446 where: short stacking energy: -264.589 Base-Backbone interact. energy: -0.372 local terms energy: -282.781308 where: bonds (distance) C4'-P energy: -52.585 bonds (distance) P-C4' energy: -57.399 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -76.104 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1048.972623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.972623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.972623 (E_RNA) where: Base-Base interactions energy: -626.616 where: short stacking energy: -264.412 Base-Backbone interact. energy: 2.201 local terms energy: -280.556812 where: bonds (distance) C4'-P energy: -57.406 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -62.708 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -74.920 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: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -996.811258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.811258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.611258 (E_RNA) where: Base-Base interactions energy: -582.114 where: short stacking energy: -242.333 Base-Backbone interact. energy: 2.232 local terms energy: -274.729542 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -58.062 flat angles C4'-P-C4' energy: -56.491 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -67.838 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -983.464186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.464186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.464186 (E_RNA) where: Base-Base interactions energy: -587.531 where: short stacking energy: -245.119 Base-Backbone interact. energy: 0.476 local terms energy: -252.410039 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -70.572 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: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -968.517907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.517907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.517907 (E_RNA) where: Base-Base interactions energy: -573.046 where: short stacking energy: -240.936 Base-Backbone interact. energy: 0.898 local terms energy: -252.370580 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -65.338 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: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -856.671185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.671185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.471185 (E_RNA) where: Base-Base interactions energy: -489.809 where: short stacking energy: -201.132 Base-Backbone interact. energy: -0.119 local terms energy: -224.543481 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -53.942 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -44.838 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: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -864.135776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.135776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.535776 (E_RNA) where: Base-Base interactions energy: -499.030 where: short stacking energy: -210.261 Base-Backbone interact. energy: -0.463 local terms energy: -226.043079 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -59.934 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -791.491805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.491805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.291805 (E_RNA) where: Base-Base interactions energy: -432.912 where: short stacking energy: -199.157 Base-Backbone interact. energy: -1.182 local terms energy: -215.197659 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -54.218 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -747.566220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.566220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.966220 (E_RNA) where: Base-Base interactions energy: -429.209 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.213 local terms energy: -179.544743 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -42.654 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: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -646.323060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.323060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.923060 (E_RNA) where: Base-Base interactions energy: -332.104 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.947 local terms energy: -208.872668 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -35.645 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: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1071.767847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.767847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.767847 (E_RNA) where: Base-Base interactions energy: -631.806 where: short stacking energy: -271.530 Base-Backbone interact. energy: -0.185 local terms energy: -295.777473 where: bonds (distance) C4'-P energy: -56.494 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -64.366 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -81.420 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: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1031.963989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.963989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.763989 (E_RNA) where: Base-Base interactions energy: -592.972 where: short stacking energy: -241.876 Base-Backbone interact. energy: -0.630 local terms energy: -296.162051 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -56.530 flat angles C4'-P-C4' energy: -61.121 flat angles P-C4'-P energy: -45.928 tors. eta vs tors. theta energy: -78.384 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -991.168661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.168661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.968661 (E_RNA) where: Base-Base interactions energy: -572.293 where: short stacking energy: -231.277 Base-Backbone interact. energy: -0.109 local terms energy: -276.566928 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -60.713 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -75.303 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: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -957.926291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.926291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.726291 (E_RNA) where: Base-Base interactions energy: -561.269 where: short stacking energy: -247.571 Base-Backbone interact. energy: 1.352 local terms energy: -255.809997 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -33.083 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: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -974.818662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.818662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.418662 (E_RNA) where: Base-Base interactions energy: -571.611 where: short stacking energy: -233.737 Base-Backbone interact. energy: 1.551 local terms energy: -264.359441 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -60.676 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -67.580 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: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -914.105953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.105953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.105953 (E_RNA) where: Base-Base interactions energy: -523.969 where: short stacking energy: -213.935 Base-Backbone interact. energy: 0.500 local terms energy: -246.636939 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -62.222 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: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -867.025857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.025857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.825857 (E_RNA) where: Base-Base interactions energy: -495.120 where: short stacking energy: -208.949 Base-Backbone interact. energy: 1.506 local terms energy: -231.211986 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -53.896 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: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -849.601434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.601434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.201434 (E_RNA) where: Base-Base interactions energy: -476.883 where: short stacking energy: -196.268 Base-Backbone interact. energy: -0.536 local terms energy: -231.782581 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -55.086 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: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -764.075645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.075645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.475645 (E_RNA) where: Base-Base interactions energy: -441.921 where: short stacking energy: -172.526 Base-Backbone interact. energy: -1.526 local terms energy: -182.028130 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -609.085977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.085977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.085977 (E_RNA) where: Base-Base interactions energy: -320.565 where: short stacking energy: -130.586 Base-Backbone interact. energy: -0.555 local terms energy: -179.966777 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -24.166 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: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1066.504974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.504974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.904974 (E_RNA) where: Base-Base interactions energy: -635.655 where: short stacking energy: -270.574 Base-Backbone interact. energy: 0.555 local terms energy: -292.805332 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -64.119 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -89.031 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: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1034.091456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.091456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.891456 (E_RNA) where: Base-Base interactions energy: -611.407 where: short stacking energy: -247.096 Base-Backbone interact. energy: -1.091 local terms energy: -279.393597 where: bonds (distance) C4'-P energy: -55.536 bonds (distance) P-C4' energy: -54.234 flat angles C4'-P-C4' energy: -62.489 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -76.734 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: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1038.697863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.697863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.697863 (E_RNA) where: Base-Base interactions energy: -612.985 where: short stacking energy: -273.672 Base-Backbone interact. energy: -0.338 local terms energy: -281.375228 where: bonds (distance) C4'-P energy: -50.692 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -62.742 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -82.875 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -974.003413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.003413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.003413 (E_RNA) where: Base-Base interactions energy: -578.510 where: short stacking energy: -237.377 Base-Backbone interact. energy: 0.558 local terms energy: -252.050931 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -65.663 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: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -964.099689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.099689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.899689 (E_RNA) where: Base-Base interactions energy: -555.616 where: short stacking energy: -247.827 Base-Backbone interact. energy: -0.084 local terms energy: -266.199658 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -52.174 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -77.435 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: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -924.757958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.757958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.757958 (E_RNA) where: Base-Base interactions energy: -533.940 where: short stacking energy: -222.865 Base-Backbone interact. energy: -0.193 local terms energy: -246.624461 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: -144.000 (S_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: 119 Temperature: 1.200000 Total energy: -880.712222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.712222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.112222 (E_RNA) where: Base-Base interactions energy: -484.860 where: short stacking energy: -202.897 Base-Backbone interact. energy: -0.415 local terms energy: -256.837443 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -64.383 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -57.485 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: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -841.637346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.637346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.037346 (E_RNA) where: Base-Base interactions energy: -486.919 where: short stacking energy: -194.063 Base-Backbone interact. energy: 0.039 local terms energy: -216.156855 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -57.969 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: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -753.511834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.511834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.911834 (E_RNA) where: Base-Base interactions energy: -410.429 where: short stacking energy: -156.213 Base-Backbone interact. energy: 0.254 local terms energy: -204.737123 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -53.888 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -604.092709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.092709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.892709 (E_RNA) where: Base-Base interactions energy: -331.491 where: short stacking energy: -148.215 Base-Backbone interact. energy: 3.812 local terms energy: -170.213518 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -30.725 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: -1058.132618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.132618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.732618 (E_RNA) where: Base-Base interactions energy: -621.506 where: short stacking energy: -257.332 Base-Backbone interact. energy: -0.343 local terms energy: -295.883481 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -64.074 flat angles C4'-P-C4' energy: -62.980 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -75.145 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1012.643994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.643994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.643994 (E_RNA) where: Base-Base interactions energy: -580.721 where: short stacking energy: -255.221 Base-Backbone interact. energy: -0.675 local terms energy: -287.248927 where: bonds (distance) C4'-P energy: -57.139 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -76.178 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1015.267996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.267996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.067996 (E_RNA) where: Base-Base interactions energy: -582.106 where: short stacking energy: -257.017 Base-Backbone interact. energy: -0.696 local terms energy: -290.266449 where: bonds (distance) C4'-P energy: -55.586 bonds (distance) P-C4' energy: -57.044 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -45.460 tors. eta vs tors. theta energy: -76.501 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: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -971.476502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.476502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.276502 (E_RNA) where: Base-Base interactions energy: -567.355 where: short stacking energy: -243.084 Base-Backbone interact. energy: -0.882 local terms energy: -261.039137 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -59.799 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -71.001 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -918.756239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.756239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.556239 (E_RNA) where: Base-Base interactions energy: -535.140 where: short stacking energy: -233.439 Base-Backbone interact. energy: -0.365 local terms energy: -241.050794 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -72.368 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: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -926.467506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.467506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.467506 (E_RNA) where: Base-Base interactions energy: -524.997 where: short stacking energy: -224.483 Base-Backbone interact. energy: -3.012 local terms energy: -254.459092 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: -144.000 (S_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: 120 Temperature: 1.200000 Total energy: -879.644321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.644321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.244321 (E_RNA) where: Base-Base interactions energy: -522.233 where: short stacking energy: -210.255 Base-Backbone interact. energy: -0.551 local terms energy: -216.460842 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -63.835 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -846.559360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.559360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.759360 (E_RNA) where: Base-Base interactions energy: -468.467 where: short stacking energy: -218.695 Base-Backbone interact. energy: -1.526 local terms energy: -239.766800 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -65.957 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: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -735.392415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.392415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.192415 (E_RNA) where: Base-Base interactions energy: -403.354 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.995 local terms energy: -188.843071 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -54.006 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -566.923113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.923113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.723113 (E_RNA) where: Base-Base interactions energy: -304.983 where: short stacking energy: -127.222 Base-Backbone interact. energy: 0.313 local terms energy: -165.053073 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -17.981 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: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1074.105520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.105520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.905520 (E_RNA) where: Base-Base interactions energy: -638.040 where: short stacking energy: -263.410 Base-Backbone interact. energy: -1.383 local terms energy: -292.483093 where: bonds (distance) C4'-P energy: -62.082 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -58.302 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -78.370 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: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1017.060237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.060237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.860237 (E_RNA) where: Base-Base interactions energy: -590.151 where: short stacking energy: -251.388 Base-Backbone interact. energy: 0.430 local terms energy: -285.138673 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -60.337 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -75.474 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: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -997.599059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.599059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.399059 (E_RNA) where: Base-Base interactions energy: -593.957 where: short stacking energy: -253.112 Base-Backbone interact. energy: -0.413 local terms energy: -261.029508 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -70.258 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -949.460470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.460470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.260470 (E_RNA) where: Base-Base interactions energy: -534.999 where: short stacking energy: -230.502 Base-Backbone interact. energy: -0.294 local terms energy: -271.966619 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -78.614 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: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -950.686020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.686020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.486020 (E_RNA) where: Base-Base interactions energy: -554.052 where: short stacking energy: -231.830 Base-Backbone interact. energy: -0.639 local terms energy: -253.794704 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -69.087 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: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -904.565298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.565298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.565298 (E_RNA) where: Base-Base interactions energy: -532.414 where: short stacking energy: -208.574 Base-Backbone interact. energy: 0.011 local terms energy: -228.163122 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: -144.000 (S_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: 121 Temperature: 1.200000 Total energy: -884.680904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.680904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.480904 (E_RNA) where: Base-Base interactions energy: -512.829 where: short stacking energy: -205.914 Base-Backbone interact. energy: -1.295 local terms energy: -228.356772 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -62.141 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: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -854.314016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.314016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.314016 (E_RNA) where: Base-Base interactions energy: -491.013 where: short stacking energy: -185.976 Base-Backbone interact. energy: 0.739 local terms energy: -220.039860 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -53.596 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: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -762.535590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.535590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.335590 (E_RNA) where: Base-Base interactions energy: -401.714 where: short stacking energy: -160.375 Base-Backbone interact. energy: -1.003 local terms energy: -217.618784 where: bonds (distance) C4'-P energy: -54.544 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -29.554 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: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -614.503521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.503521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.903521 (E_RNA) where: Base-Base interactions energy: -321.532 where: short stacking energy: -132.509 Base-Backbone interact. energy: 3.483 local terms energy: -193.855186 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -18.033 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: 122 Temperature: 0.900000 Total energy: -1067.360605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.360605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.360605 (E_RNA) where: Base-Base interactions energy: -634.198 where: short stacking energy: -282.360 Base-Backbone interact. energy: 0.140 local terms energy: -289.302114 where: bonds (distance) C4'-P energy: -55.067 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -63.020 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -84.491 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: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1030.085007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.085007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.885007 (E_RNA) where: Base-Base interactions energy: -602.824 where: short stacking energy: -261.161 Base-Backbone interact. energy: -0.217 local terms energy: -284.844426 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -54.432 flat angles C4'-P-C4' energy: -64.735 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -76.684 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: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1006.608159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.608159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.208159 (E_RNA) where: Base-Base interactions energy: -587.140 where: short stacking energy: -257.001 Base-Backbone interact. energy: -0.758 local terms energy: -278.310927 where: bonds (distance) C4'-P energy: -51.382 bonds (distance) P-C4' energy: -58.807 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -79.917 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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -953.274544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.274544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.874544 (E_RNA) where: Base-Base interactions energy: -555.841 where: short stacking energy: -255.024 Base-Backbone interact. energy: -0.375 local terms energy: -256.657729 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -72.428 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: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -967.736379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.736379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.336379 (E_RNA) where: Base-Base interactions energy: -574.331 where: short stacking energy: -218.814 Base-Backbone interact. energy: -0.436 local terms energy: -252.570283 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -63.473 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: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -903.596907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.596907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.396907 (E_RNA) where: Base-Base interactions energy: -521.393 where: short stacking energy: -207.041 Base-Backbone interact. energy: -1.333 local terms energy: -238.670341 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: -142.200 (S_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: 122 Temperature: 1.200000 Total energy: -884.712023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.712023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.912023 (E_RNA) where: Base-Base interactions energy: -519.629 where: short stacking energy: -208.070 Base-Backbone interact. energy: 1.448 local terms energy: -229.730889 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: -136.800 (S_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: 122 Temperature: 1.250000 Total energy: -880.343040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.343040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.143040 (E_RNA) where: Base-Base interactions energy: -499.168 where: short stacking energy: -217.158 Base-Backbone interact. energy: -0.057 local terms energy: -238.917257 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -65.463 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: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -758.354471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.354471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.354471 (E_RNA) where: Base-Base interactions energy: -416.622 where: short stacking energy: -167.921 Base-Backbone interact. energy: -0.989 local terms energy: -196.742746 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -616.122557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.122557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.722557 (E_RNA) where: Base-Base interactions energy: -312.352 where: short stacking energy: -124.493 Base-Backbone interact. energy: -0.911 local terms energy: -198.460158 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -28.923 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: 123 Temperature: 0.900000 Total energy: -1048.507883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.507883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.507883 (E_RNA) where: Base-Base interactions energy: -610.384 where: short stacking energy: -263.542 Base-Backbone interact. energy: -2.014 local terms energy: -292.110176 where: bonds (distance) C4'-P energy: -55.263 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -81.115 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1011.493320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.493320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.093320 (E_RNA) where: Base-Base interactions energy: -586.766 where: short stacking energy: -270.710 Base-Backbone interact. energy: 1.837 local terms energy: -286.164421 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -59.466 flat angles P-C4'-P energy: -49.916 tors. eta vs tors. theta energy: -81.342 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -989.653661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.653661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.653661 (E_RNA) where: Base-Base interactions energy: -573.026 where: short stacking energy: -251.083 Base-Backbone interact. energy: -0.236 local terms energy: -272.391362 where: bonds (distance) C4'-P energy: -52.364 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -61.566 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -74.708 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -993.886586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.886586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.886586 (E_RNA) where: Base-Base interactions energy: -584.712 where: short stacking energy: -248.878 Base-Backbone interact. energy: -1.310 local terms energy: -263.864577 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -76.190 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: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -931.230162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.230162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.030162 (E_RNA) where: Base-Base interactions energy: -525.708 where: short stacking energy: -227.778 Base-Backbone interact. energy: -1.014 local terms energy: -262.308275 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -46.035 tors. eta vs tors. theta energy: -66.718 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: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -909.602600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.602600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.202600 (E_RNA) where: Base-Base interactions energy: -537.317 where: short stacking energy: -217.072 Base-Backbone interact. energy: -2.507 local terms energy: -229.378969 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -62.413 Dist. restrs. and SS energy: -140.400 (S_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: 123 Temperature: 1.200000 Total energy: -871.560185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.560185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.560185 (E_RNA) where: Base-Base interactions energy: -498.862 where: short stacking energy: -215.875 Base-Backbone interact. energy: 0.813 local terms energy: -229.511920 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -54.780 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: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -867.518445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.518445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.318445 (E_RNA) where: Base-Base interactions energy: -499.927 where: short stacking energy: -193.977 Base-Backbone interact. energy: 4.206 local terms energy: -229.597763 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -55.989 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -57.957 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -770.038300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.038300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.638300 (E_RNA) where: Base-Base interactions energy: -427.461 where: short stacking energy: -170.481 Base-Backbone interact. energy: 1.837 local terms energy: -204.014118 where: bonds (distance) C4'-P energy: -57.894 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -615.904547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.904547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.704547 (E_RNA) where: Base-Base interactions energy: -336.978 where: short stacking energy: -148.139 Base-Backbone interact. energy: 3.907 local terms energy: -176.633528 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -23.677 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: 124 Temperature: 0.900000 Total energy: -1051.205393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.205393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.005393 (E_RNA) where: Base-Base interactions energy: -623.536 where: short stacking energy: -278.062 Base-Backbone interact. energy: -1.512 local terms energy: -283.956814 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -77.230 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: 124 Temperature: 0.950000 Total energy: -1017.468697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.468697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.068697 (E_RNA) where: Base-Base interactions energy: -587.513 where: short stacking energy: -275.241 Base-Backbone interact. energy: -0.337 local terms energy: -289.219079 where: bonds (distance) C4'-P energy: -52.898 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -67.808 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -80.458 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1021.983131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.983131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.783131 (E_RNA) where: Base-Base interactions energy: -593.732 where: short stacking energy: -255.879 Base-Backbone interact. energy: 0.736 local terms energy: -286.786446 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -58.977 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -44.823 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: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1006.376165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.376165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.976165 (E_RNA) where: Base-Base interactions energy: -578.317 where: short stacking energy: -243.999 Base-Backbone interact. energy: -1.015 local terms energy: -286.644720 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -60.027 flat angles C4'-P-C4' energy: -60.620 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -74.862 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -942.171260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.171260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.971260 (E_RNA) where: Base-Base interactions energy: -531.927 where: short stacking energy: -218.579 Base-Backbone interact. energy: -0.934 local terms energy: -267.110461 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -67.546 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: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -875.433111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.433111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.033111 (E_RNA) where: Base-Base interactions energy: -516.446 where: short stacking energy: -217.958 Base-Backbone interact. energy: -0.417 local terms energy: -218.169804 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -57.436 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: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -882.644952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.644952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.244952 (E_RNA) where: Base-Base interactions energy: -486.314 where: short stacking energy: -203.825 Base-Backbone interact. energy: -2.259 local terms energy: -253.671924 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -56.627 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: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -871.188282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.188282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.588282 (E_RNA) where: Base-Base interactions energy: -481.174 where: short stacking energy: -207.825 Base-Backbone interact. energy: 0.130 local terms energy: -251.544575 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -66.703 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -760.088328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.088328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.088328 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -176.431 Base-Backbone interact. energy: 0.162 local terms energy: -193.287362 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -632.498585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.498585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.098585 (E_RNA) where: Base-Base interactions energy: -342.653 where: short stacking energy: -145.765 Base-Backbone interact. energy: -0.598 local terms energy: -184.846843 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -29.675 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: 125 Temperature: 0.900000 Total energy: -1055.517195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.517195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.317195 (E_RNA) where: Base-Base interactions energy: -610.724 where: short stacking energy: -261.829 Base-Backbone interact. energy: -0.771 local terms energy: -301.822485 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -64.479 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -80.240 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: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1027.572865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.572865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.372865 (E_RNA) where: Base-Base interactions energy: -610.976 where: short stacking energy: -280.017 Base-Backbone interact. energy: -0.790 local terms energy: -273.607743 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -81.963 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: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1025.888110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.888110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.688110 (E_RNA) where: Base-Base interactions energy: -603.038 where: short stacking energy: -266.778 Base-Backbone interact. energy: -0.867 local terms energy: -279.782367 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -79.299 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: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1005.443116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.443116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.243116 (E_RNA) where: Base-Base interactions energy: -622.096 where: short stacking energy: -258.104 Base-Backbone interact. energy: -0.710 local terms energy: -240.437453 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -69.381 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -926.181066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.181066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.781066 (E_RNA) where: Base-Base interactions energy: -520.744 where: short stacking energy: -231.669 Base-Backbone interact. energy: -0.985 local terms energy: -264.051696 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -66.331 Dist. restrs. and SS energy: -140.400 (S_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: -899.632039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.632039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.432039 (E_RNA) where: Base-Base interactions energy: -527.396 where: short stacking energy: -228.350 Base-Backbone interact. energy: -2.917 local terms energy: -227.118810 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -58.631 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -853.913595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.913595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.713595 (E_RNA) where: Base-Base interactions energy: -453.975 where: short stacking energy: -192.574 Base-Backbone interact. energy: 1.089 local terms energy: -258.827671 where: bonds (distance) C4'-P energy: -58.013 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -55.582 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -858.632588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.632588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.632588 (E_RNA) where: Base-Base interactions energy: -464.458 where: short stacking energy: -204.860 Base-Backbone interact. energy: 0.252 local terms energy: -250.426670 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -53.638 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: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -764.871005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.871005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.671005 (E_RNA) where: Base-Base interactions energy: -437.458 where: short stacking energy: -166.715 Base-Backbone interact. energy: 1.381 local terms energy: -186.593506 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -33.878 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: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -651.243083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.243083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.843083 (E_RNA) where: Base-Base interactions energy: -368.549 where: short stacking energy: -143.997 Base-Backbone interact. energy: -0.046 local terms energy: -178.248009 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -28.360 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: 126 Temperature: 0.900000 Total energy: -1059.195501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.195501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.395501 (E_RNA) where: Base-Base interactions energy: -627.782 where: short stacking energy: -279.317 Base-Backbone interact. energy: -1.788 local terms energy: -292.824966 where: bonds (distance) C4'-P energy: -57.733 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -79.943 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1035.369828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.369828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.169828 (E_RNA) where: Base-Base interactions energy: -609.255 where: short stacking energy: -265.847 Base-Backbone interact. energy: 1.301 local terms energy: -285.215202 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -64.196 flat angles P-C4'-P energy: -43.882 tors. eta vs tors. theta energy: -82.840 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: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1026.179737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.179737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.979737 (E_RNA) where: Base-Base interactions energy: -611.279 where: short stacking energy: -270.329 Base-Backbone interact. energy: -0.107 local terms energy: -272.594494 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -78.098 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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -999.030796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.030796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.030796 (E_RNA) where: Base-Base interactions energy: -600.286 where: short stacking energy: -250.995 Base-Backbone interact. energy: -2.468 local terms energy: -252.277017 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -73.766 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: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -905.132860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.132860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.132860 (E_RNA) where: Base-Base interactions energy: -514.924 where: short stacking energy: -200.463 Base-Backbone interact. energy: -0.673 local terms energy: -245.535315 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -57.102 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: -144.000 (S_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: -898.697764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.697764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.497764 (E_RNA) where: Base-Base interactions energy: -512.561 where: short stacking energy: -208.782 Base-Backbone interact. energy: -0.719 local terms energy: -243.217617 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -65.256 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -57.335 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: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -894.426767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.426767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.226767 (E_RNA) where: Base-Base interactions energy: -517.818 where: short stacking energy: -204.579 Base-Backbone interact. energy: -1.355 local terms energy: -233.053508 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -42.527 tors. eta vs tors. theta energy: -55.933 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -872.336610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.336610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.736610 (E_RNA) where: Base-Base interactions energy: -483.376 where: short stacking energy: -206.015 Base-Backbone interact. energy: 0.440 local terms energy: -250.801498 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -60.747 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -777.154837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.154837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.154837 (E_RNA) where: Base-Base interactions energy: -440.906 where: short stacking energy: -162.084 Base-Backbone interact. energy: -1.483 local terms energy: -190.766244 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -35.063 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: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -633.858266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.858266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.658266 (E_RNA) where: Base-Base interactions energy: -361.810 where: short stacking energy: -148.929 Base-Backbone interact. energy: 1.643 local terms energy: -167.491056 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -36.831 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: 127 Temperature: 0.900000 Total energy: -1062.700085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.700085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.700085 (E_RNA) where: Base-Base interactions energy: -622.679 where: short stacking energy: -270.198 Base-Backbone interact. energy: 2.514 local terms energy: -298.534404 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -47.282 tors. eta vs tors. theta energy: -79.518 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: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1046.568140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.568140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.368140 (E_RNA) where: Base-Base interactions energy: -626.037 where: short stacking energy: -276.129 Base-Backbone interact. energy: -0.450 local terms energy: -277.880371 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -60.886 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -83.316 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: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1010.511298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.511298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.511298 (E_RNA) where: Base-Base interactions energy: -586.198 where: short stacking energy: -243.459 Base-Backbone interact. energy: -1.292 local terms energy: -279.021776 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -60.764 flat angles C4'-P-C4' energy: -56.011 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -77.349 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: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -997.077599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.077599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.077599 (E_RNA) where: Base-Base interactions energy: -603.123 where: short stacking energy: -245.356 Base-Backbone interact. energy: 0.614 local terms energy: -250.567882 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -57.683 flat angles C4'-P-C4' energy: -58.900 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -68.602 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: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -921.509607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.509607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.109607 (E_RNA) where: Base-Base interactions energy: -543.422 where: short stacking energy: -241.262 Base-Backbone interact. energy: -0.777 local terms energy: -236.910410 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -57.485 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -67.023 Dist. restrs. and SS energy: -140.400 (S_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: 127 Temperature: 1.150000 Total energy: -925.922693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.922693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.722693 (E_RNA) where: Base-Base interactions energy: -540.367 where: short stacking energy: -223.842 Base-Backbone interact. energy: -0.756 local terms energy: -242.599046 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -63.964 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: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -905.495830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.495830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.695830 (E_RNA) where: Base-Base interactions energy: -519.229 where: short stacking energy: -206.241 Base-Backbone interact. energy: -0.842 local terms energy: -248.625314 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -60.120 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -816.879294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.879294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.879294 (E_RNA) where: Base-Base interactions energy: -457.247 where: short stacking energy: -181.417 Base-Backbone interact. energy: -0.206 local terms energy: -215.426144 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -742.384919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.384919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.784919 (E_RNA) where: Base-Base interactions energy: -404.268 where: short stacking energy: -154.820 Base-Backbone interact. energy: -2.329 local terms energy: -197.188467 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -647.218134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.218134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.018134 (E_RNA) where: Base-Base interactions energy: -352.162 where: short stacking energy: -143.846 Base-Backbone interact. energy: 1.787 local terms energy: -190.642642 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -26.235 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: 128 Temperature: 0.900000 Total energy: -1044.405452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.405452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.205452 (E_RNA) where: Base-Base interactions energy: -614.209 where: short stacking energy: -272.261 Base-Backbone interact. energy: -0.946 local terms energy: -287.050735 where: bonds (distance) C4'-P energy: -56.178 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -82.662 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1044.657406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.657406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.657406 (E_RNA) where: Base-Base interactions energy: -601.002 where: short stacking energy: -252.399 Base-Backbone interact. energy: -0.201 local terms energy: -299.453985 where: bonds (distance) C4'-P energy: -62.070 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -63.791 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -75.816 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: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1010.776676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.776676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.776676 (E_RNA) where: Base-Base interactions energy: -604.196 where: short stacking energy: -251.484 Base-Backbone interact. energy: 2.962 local terms energy: -265.542288 where: bonds (distance) C4'-P energy: -54.278 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -69.691 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: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -957.377415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.377415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.377415 (E_RNA) where: Base-Base interactions energy: -549.957 where: short stacking energy: -235.809 Base-Backbone interact. energy: -1.025 local terms energy: -262.395475 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -59.089 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -66.586 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: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -948.342307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.342307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.942307 (E_RNA) where: Base-Base interactions energy: -545.456 where: short stacking energy: -228.839 Base-Backbone interact. energy: -2.975 local terms energy: -259.511441 where: bonds (distance) C4'-P energy: -64.572 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -64.940 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -913.137610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.137610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.137610 (E_RNA) where: Base-Base interactions energy: -516.771 where: short stacking energy: -222.073 Base-Backbone interact. energy: -1.149 local terms energy: -251.218445 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -63.275 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: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -893.943400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.943400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.943400 (E_RNA) where: Base-Base interactions energy: -510.996 where: short stacking energy: -210.959 Base-Backbone interact. energy: -0.964 local terms energy: -237.983283 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -63.638 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: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -829.767607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.767607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.367607 (E_RNA) where: Base-Base interactions energy: -461.474 where: short stacking energy: -175.582 Base-Backbone interact. energy: -1.149 local terms energy: -226.744454 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -46.741 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: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -769.934956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.934956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.734956 (E_RNA) where: Base-Base interactions energy: -434.766 where: short stacking energy: -162.565 Base-Backbone interact. energy: -1.423 local terms energy: -191.545256 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -619.151939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.151939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.151939 (E_RNA) where: Base-Base interactions energy: -317.340 where: short stacking energy: -121.332 Base-Backbone interact. energy: -0.147 local terms energy: -193.664649 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -19.968 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: 129 Temperature: 0.900000 Total energy: -1087.780152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.780152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.580152 (E_RNA) where: Base-Base interactions energy: -652.936 where: short stacking energy: -279.083 Base-Backbone interact. energy: -1.449 local terms energy: -291.194590 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -45.405 tors. eta vs tors. theta energy: -84.036 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1042.739980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.739980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.539980 (E_RNA) where: Base-Base interactions energy: -609.031 where: short stacking energy: -279.909 Base-Backbone interact. energy: -0.107 local terms energy: -291.401613 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -60.405 flat angles C4'-P-C4' energy: -64.400 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -78.437 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: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1008.852434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.852434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.852434 (E_RNA) where: Base-Base interactions energy: -593.271 where: short stacking energy: -241.207 Base-Backbone interact. energy: -1.558 local terms energy: -270.022988 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -81.553 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: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -980.490649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.490649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.290649 (E_RNA) where: Base-Base interactions energy: -573.116 where: short stacking energy: -227.723 Base-Backbone interact. energy: -0.689 local terms energy: -264.485503 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -43.729 tors. eta vs tors. theta energy: -69.448 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -952.808780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.808780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.608780 (E_RNA) where: Base-Base interactions energy: -559.767 where: short stacking energy: -239.068 Base-Backbone interact. energy: 0.298 local terms energy: -251.139363 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -63.411 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: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -919.315123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.315123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.115123 (E_RNA) where: Base-Base interactions energy: -531.573 where: short stacking energy: -221.534 Base-Backbone interact. energy: -0.643 local terms energy: -244.899600 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -63.949 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: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -909.723074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.723074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.323074 (E_RNA) where: Base-Base interactions energy: -520.190 where: short stacking energy: -234.653 Base-Backbone interact. energy: -0.159 local terms energy: -248.974021 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -66.975 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -833.294093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.294093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.094093 (E_RNA) where: Base-Base interactions energy: -466.600 where: short stacking energy: -185.147 Base-Backbone interact. energy: -2.190 local terms energy: -222.304070 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -786.901274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.901274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.901274 (E_RNA) where: Base-Base interactions energy: -448.149 where: short stacking energy: -173.919 Base-Backbone interact. energy: -1.075 local terms energy: -193.677123 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -631.615838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.615838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.215838 (E_RNA) where: Base-Base interactions energy: -337.271 where: short stacking energy: -134.015 Base-Backbone interact. energy: -1.836 local terms energy: -188.109301 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -27.046 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: 130 Temperature: 0.900000 Total energy: -1069.305884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.305884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.105884 (E_RNA) where: Base-Base interactions energy: -635.433 where: short stacking energy: -279.029 Base-Backbone interact. energy: 0.869 local terms energy: -292.541010 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -62.004 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -86.805 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: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1016.304427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.304427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.904427 (E_RNA) where: Base-Base interactions energy: -599.225 where: short stacking energy: -264.981 Base-Backbone interact. energy: -0.544 local terms energy: -276.135077 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -77.916 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1045.858355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.858355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.458355 (E_RNA) where: Base-Base interactions energy: -610.113 where: short stacking energy: -271.587 Base-Backbone interact. energy: -0.846 local terms energy: -294.499665 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -56.469 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -81.829 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: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -982.953601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.953601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.753601 (E_RNA) where: Base-Base interactions energy: -571.466 where: short stacking energy: -256.573 Base-Backbone interact. energy: -0.982 local terms energy: -268.305423 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -56.136 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -69.165 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -958.814628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.814628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.814628 (E_RNA) where: Base-Base interactions energy: -567.436 where: short stacking energy: -232.036 Base-Backbone interact. energy: -1.517 local terms energy: -245.861566 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -57.425 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -70.012 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: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -919.172464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.172464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.572464 (E_RNA) where: Base-Base interactions energy: -522.264 where: short stacking energy: -224.237 Base-Backbone interact. energy: 0.312 local terms energy: -258.620151 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -66.423 Dist. restrs. and SS energy: -138.600 (S_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: 130 Temperature: 1.200000 Total energy: -917.751249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.751249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.351249 (E_RNA) where: Base-Base interactions energy: -529.066 where: short stacking energy: -208.559 Base-Backbone interact. energy: -0.834 local terms energy: -247.450838 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -61.250 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: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -819.507501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.507501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.307501 (E_RNA) where: Base-Base interactions energy: -479.758 where: short stacking energy: -184.855 Base-Backbone interact. energy: 0.001 local terms energy: -197.550613 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -48.985 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: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -798.891659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.891659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.091659 (E_RNA) where: Base-Base interactions energy: -436.003 where: short stacking energy: -178.490 Base-Backbone interact. energy: -0.485 local terms energy: -225.603342 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -668.115752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.115752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.515752 (E_RNA) where: Base-Base interactions energy: -374.080 where: short stacking energy: -151.095 Base-Backbone interact. energy: -0.968 local terms energy: -181.467431 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1048.984666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.984666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.984666 (E_RNA) where: Base-Base interactions energy: -628.122 where: short stacking energy: -260.844 Base-Backbone interact. energy: -1.533 local terms energy: -275.329173 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -46.586 tors. eta vs tors. theta energy: -77.481 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: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1053.201153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.201153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.001153 (E_RNA) where: Base-Base interactions energy: -628.589 where: short stacking energy: -247.765 Base-Backbone interact. energy: -0.033 local terms energy: -282.378923 where: bonds (distance) C4'-P energy: -58.790 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -82.371 Dist. restrs. and SS energy: -142.200 (S_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: 131 Temperature: 1.000000 Total energy: -998.685072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.685072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.685072 (E_RNA) where: Base-Base interactions energy: -576.833 where: short stacking energy: -258.440 Base-Backbone interact. energy: -0.978 local terms energy: -276.873901 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -71.642 Dist. restrs. and SS energy: -144.000 (S_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: 131 Temperature: 1.050000 Total energy: -982.086720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.086720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.486720 (E_RNA) where: Base-Base interactions energy: -577.983 where: short stacking energy: -222.133 Base-Backbone interact. energy: 0.379 local terms energy: -265.883484 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -62.516 Dist. restrs. and SS energy: -138.600 (S_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: 131 Temperature: 1.100000 Total energy: -949.416181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.416181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.216181 (E_RNA) where: Base-Base interactions energy: -545.355 where: short stacking energy: -245.723 Base-Backbone interact. energy: 0.399 local terms energy: -262.260520 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -73.223 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: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -950.688583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.688583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.088583 (E_RNA) where: Base-Base interactions energy: -551.929 where: short stacking energy: -239.111 Base-Backbone interact. energy: -1.140 local terms energy: -259.019428 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -63.189 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -71.183 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: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -899.408762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.408762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.608762 (E_RNA) where: Base-Base interactions energy: -516.807 where: short stacking energy: -221.555 Base-Backbone interact. energy: 0.496 local terms energy: -246.298181 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -64.574 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -818.110282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.110282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.310282 (E_RNA) where: Base-Base interactions energy: -453.012 where: short stacking energy: -177.281 Base-Backbone interact. energy: 1.905 local terms energy: -230.202804 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -771.835653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.835653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.635653 (E_RNA) where: Base-Base interactions energy: -422.773 where: short stacking energy: -171.227 Base-Backbone interact. energy: -1.609 local terms energy: -205.253935 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -34.905 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: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -698.028039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.028039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.828039 (E_RNA) where: Base-Base interactions energy: -386.148 where: short stacking energy: -139.445 Base-Backbone interact. energy: 1.530 local terms energy: -189.209818 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1059.650531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.650531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.450531 (E_RNA) where: Base-Base interactions energy: -622.533 where: short stacking energy: -265.753 Base-Backbone interact. energy: 0.285 local terms energy: -295.201634 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -60.877 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -80.021 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: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1030.792319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.792319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.592319 (E_RNA) where: Base-Base interactions energy: -612.801 where: short stacking energy: -246.308 Base-Backbone interact. energy: 0.310 local terms energy: -276.100495 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -58.678 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -75.057 Dist. restrs. and SS energy: -142.200 (S_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: 132 Temperature: 1.000000 Total energy: -1019.005886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.005886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.005886 (E_RNA) where: Base-Base interactions energy: -599.812 where: short stacking energy: -272.790 Base-Backbone interact. energy: 0.336 local terms energy: -275.529620 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -79.406 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: 132 Temperature: 1.050000 Total energy: -991.278548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.278548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.278548 (E_RNA) where: Base-Base interactions energy: -590.410 where: short stacking energy: -253.122 Base-Backbone interact. energy: -0.097 local terms energy: -256.771715 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -73.534 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -952.311212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.311212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.311212 (E_RNA) where: Base-Base interactions energy: -576.896 where: short stacking energy: -235.575 Base-Backbone interact. energy: -1.295 local terms energy: -230.121102 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -65.835 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: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -890.959780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.959780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.359780 (E_RNA) where: Base-Base interactions energy: -520.334 where: short stacking energy: -216.529 Base-Backbone interact. energy: -0.844 local terms energy: -231.182524 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -68.756 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: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -847.720669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.720669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.320669 (E_RNA) where: Base-Base interactions energy: -479.099 where: short stacking energy: -194.735 Base-Backbone interact. energy: -0.544 local terms energy: -227.677926 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -50.470 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: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -893.822971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.822971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.422971 (E_RNA) where: Base-Base interactions energy: -520.305 where: short stacking energy: -223.561 Base-Backbone interact. energy: 5.962 local terms energy: -248.079501 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -63.351 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -726.177048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.177048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.977048 (E_RNA) where: Base-Base interactions energy: -381.824 where: short stacking energy: -158.171 Base-Backbone interact. energy: -1.546 local terms energy: -200.607837 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -35.872 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: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -704.313726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.313726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.113726 (E_RNA) where: Base-Base interactions energy: -398.682 where: short stacking energy: -152.157 Base-Backbone interact. energy: -1.976 local terms energy: -179.455281 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1074.310065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.310065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.310065 (E_RNA) where: Base-Base interactions energy: -633.159 where: short stacking energy: -269.612 Base-Backbone interact. energy: -0.529 local terms energy: -296.621935 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -61.290 flat angles C4'-P-C4' energy: -57.434 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -81.301 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1047.678491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.678491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.678491 (E_RNA) where: Base-Base interactions energy: -620.387 where: short stacking energy: -268.765 Base-Backbone interact. energy: -1.546 local terms energy: -281.745933 where: bonds (distance) C4'-P energy: -56.687 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -58.858 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -78.260 Dist. restrs. and SS energy: -144.000 (S_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: 133 Temperature: 1.000000 Total energy: -1017.246776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.246776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.446776 (E_RNA) where: Base-Base interactions energy: -599.926 where: short stacking energy: -264.155 Base-Backbone interact. energy: 1.452 local terms energy: -281.973508 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -65.497 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -76.840 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -987.120824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.120824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.120824 (E_RNA) where: Base-Base interactions energy: -568.026 where: short stacking energy: -225.903 Base-Backbone interact. energy: -1.405 local terms energy: -273.690215 where: bonds (distance) C4'-P energy: -58.950 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -59.470 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -59.081 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: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -967.086388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.086388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.686388 (E_RNA) where: Base-Base interactions energy: -572.548 where: short stacking energy: -220.655 Base-Backbone interact. energy: 0.600 local terms energy: -254.737944 where: bonds (distance) C4'-P energy: -55.230 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -59.635 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: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -895.230876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.230876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.030876 (E_RNA) where: Base-Base interactions energy: -519.668 where: short stacking energy: -200.737 Base-Backbone interact. energy: -1.225 local terms energy: -232.138444 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -56.763 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: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -846.310630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.310630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.110630 (E_RNA) where: Base-Base interactions energy: -459.565 where: short stacking energy: -196.211 Base-Backbone interact. energy: 0.892 local terms energy: -245.437233 where: bonds (distance) C4'-P energy: -54.922 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -56.232 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: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -794.657384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.657384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.257384 (E_RNA) where: Base-Base interactions energy: -440.112 where: short stacking energy: -173.125 Base-Backbone interact. energy: 0.754 local terms energy: -214.899469 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: -140.400 (S_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: 133 Temperature: 1.300000 Total energy: -827.876338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.876338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.476338 (E_RNA) where: Base-Base interactions energy: -451.282 where: short stacking energy: -178.651 Base-Backbone interact. energy: -0.600 local terms energy: -235.594761 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -45.779 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: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -734.678043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.678043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.678043 (E_RNA) where: Base-Base interactions energy: -399.874 where: short stacking energy: -150.215 Base-Backbone interact. energy: -1.773 local terms energy: -198.030224 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1070.840403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.840403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.640403 (E_RNA) where: Base-Base interactions energy: -640.402 where: short stacking energy: -272.233 Base-Backbone interact. energy: -0.737 local terms energy: -287.501109 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -86.899 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: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1011.767559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.767559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.767559 (E_RNA) where: Base-Base interactions energy: -580.224 where: short stacking energy: -243.642 Base-Backbone interact. energy: -0.556 local terms energy: -286.987788 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -56.593 flat angles C4'-P-C4' energy: -64.836 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -72.234 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1014.947185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.947185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.747185 (E_RNA) where: Base-Base interactions energy: -602.144 where: short stacking energy: -266.302 Base-Backbone interact. energy: -0.754 local terms energy: -269.848346 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -76.090 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: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -999.199360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.199360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.199360 (E_RNA) where: Base-Base interactions energy: -591.039 where: short stacking energy: -259.169 Base-Backbone interact. energy: -0.138 local terms energy: -264.022004 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -75.800 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: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -935.835318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.835318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.435318 (E_RNA) where: Base-Base interactions energy: -551.782 where: short stacking energy: -231.571 Base-Backbone interact. energy: 0.348 local terms energy: -244.001912 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -58.586 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: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -886.036032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.036032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.036032 (E_RNA) where: Base-Base interactions energy: -493.799 where: short stacking energy: -200.721 Base-Backbone interact. energy: -0.761 local terms energy: -247.475303 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -54.003 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -59.913 Dist. restrs. and SS energy: -144.000 (S_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: -822.862064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.862064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.662064 (E_RNA) where: Base-Base interactions energy: -480.409 where: short stacking energy: -195.730 Base-Backbone interact. energy: 1.141 local terms energy: -201.394131 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -826.943709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.943709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.743709 (E_RNA) where: Base-Base interactions energy: -464.240 where: short stacking energy: -195.528 Base-Backbone interact. energy: -0.133 local terms energy: -220.371093 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -57.438 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: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -815.397904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.397904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.597904 (E_RNA) where: Base-Base interactions energy: -466.804 where: short stacking energy: -197.917 Base-Backbone interact. energy: -0.886 local terms energy: -210.908198 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -50.823 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: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -768.798551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.798551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.798551 (E_RNA) where: Base-Base interactions energy: -425.625 where: short stacking energy: -158.950 Base-Backbone interact. energy: 0.133 local terms energy: -199.306638 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1059.632319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.632319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.432319 (E_RNA) where: Base-Base interactions energy: -629.617 where: short stacking energy: -265.876 Base-Backbone interact. energy: -0.791 local terms energy: -287.024005 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -63.130 flat angles C4'-P-C4' energy: -65.659 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -71.564 Dist. restrs. and SS energy: -142.200 (S_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: -1037.366780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.366780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.366780 (E_RNA) where: Base-Base interactions energy: -612.874 where: short stacking energy: -273.988 Base-Backbone interact. energy: 0.337 local terms energy: -280.830125 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -58.257 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -84.112 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: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1003.502818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.502818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.502818 (E_RNA) where: Base-Base interactions energy: -571.343 where: short stacking energy: -255.154 Base-Backbone interact. energy: -2.594 local terms energy: -285.566025 where: bonds (distance) C4'-P energy: -57.340 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -43.007 tors. eta vs tors. theta energy: -78.028 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -984.981542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.981542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.981542 (E_RNA) where: Base-Base interactions energy: -578.268 where: short stacking energy: -251.354 Base-Backbone interact. energy: -0.364 local terms energy: -262.348723 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -68.857 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: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -964.902786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.902786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.502786 (E_RNA) where: Base-Base interactions energy: -561.319 where: short stacking energy: -237.676 Base-Backbone interact. energy: -1.166 local terms energy: -262.018123 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -66.076 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: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -906.272258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.272258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.072258 (E_RNA) where: Base-Base interactions energy: -520.677 where: short stacking energy: -214.502 Base-Backbone interact. energy: 0.309 local terms energy: -243.704026 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -63.414 Dist. restrs. and SS energy: -142.200 (S_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: -848.312676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.312676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.312676 (E_RNA) where: Base-Base interactions energy: -491.384 where: short stacking energy: -211.511 Base-Backbone interact. energy: -0.833 local terms energy: -212.096126 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -50.778 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: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -865.621174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.621174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.421174 (E_RNA) where: Base-Base interactions energy: -494.538 where: short stacking energy: -194.905 Base-Backbone interact. energy: -0.726 local terms energy: -228.157689 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -51.607 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: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -779.086167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.086167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.886167 (E_RNA) where: Base-Base interactions energy: -448.329 where: short stacking energy: -184.105 Base-Backbone interact. energy: 2.614 local terms energy: -191.171405 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -37.143 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: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -743.948454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.948454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.548454 (E_RNA) where: Base-Base interactions energy: -413.591 where: short stacking energy: -164.564 Base-Backbone interact. energy: 0.207 local terms energy: -190.163989 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1061.226928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.226928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.226928 (E_RNA) where: Base-Base interactions energy: -633.449 where: short stacking energy: -270.067 Base-Backbone interact. energy: -0.411 local terms energy: -283.367211 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -80.787 Dist. restrs. and SS energy: -144.000 (S_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: -1026.777941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.777941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.177941 (E_RNA) where: Base-Base interactions energy: -613.618 where: short stacking energy: -251.533 Base-Backbone interact. energy: 0.062 local terms energy: -274.622030 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -61.883 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -75.715 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -1007.731525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.731525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.731525 (E_RNA) where: Base-Base interactions energy: -595.252 where: short stacking energy: -250.619 Base-Backbone interact. energy: 0.783 local terms energy: -269.262763 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -67.649 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: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -989.511049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.511049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.111049 (E_RNA) where: Base-Base interactions energy: -575.352 where: short stacking energy: -255.582 Base-Backbone interact. energy: -0.585 local terms energy: -273.174361 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -62.398 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -38.988 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: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -976.209990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.209990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.809990 (E_RNA) where: Base-Base interactions energy: -572.475 where: short stacking energy: -240.815 Base-Backbone interact. energy: -0.080 local terms energy: -263.254950 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -77.961 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: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -931.735773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.735773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.535773 (E_RNA) where: Base-Base interactions energy: -530.305 where: short stacking energy: -222.918 Base-Backbone interact. energy: -1.464 local terms energy: -257.767270 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -60.213 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -57.988 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: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -867.072148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.072148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.072148 (E_RNA) where: Base-Base interactions energy: -494.290 where: short stacking energy: -201.963 Base-Backbone interact. energy: -0.531 local terms energy: -228.251678 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -29.254 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: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -804.871560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.871560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.671560 (E_RNA) where: Base-Base interactions energy: -446.189 where: short stacking energy: -191.666 Base-Backbone interact. energy: 1.507 local terms energy: -217.989658 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -42.250 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: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -768.268593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.268593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.068593 (E_RNA) where: Base-Base interactions energy: -445.149 where: short stacking energy: -176.350 Base-Backbone interact. energy: -0.715 local terms energy: -180.204684 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -38.103 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: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -768.591358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.591358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.591358 (E_RNA) where: Base-Base interactions energy: -408.345 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.582 local terms energy: -215.664258 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -45.719 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: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1073.575230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.575230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.575230 (E_RNA) where: Base-Base interactions energy: -630.336 where: short stacking energy: -269.979 Base-Backbone interact. energy: -0.055 local terms energy: -299.184680 where: bonds (distance) C4'-P energy: -57.362 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -64.250 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -82.273 Dist. restrs. and SS energy: -144.000 (S_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: 137 Temperature: 0.950000 Total energy: -1034.122668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.122668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.722668 (E_RNA) where: Base-Base interactions energy: -604.631 where: short stacking energy: -258.397 Base-Backbone interact. energy: -1.214 local terms energy: -287.877064 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -62.593 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -77.934 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1015.166791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.166791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.166791 (E_RNA) where: Base-Base interactions energy: -600.649 where: short stacking energy: -258.865 Base-Backbone interact. energy: -1.297 local terms energy: -269.220716 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -58.624 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -74.382 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: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -985.854243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.854243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.654243 (E_RNA) where: Base-Base interactions energy: -565.067 where: short stacking energy: -263.058 Base-Backbone interact. energy: -0.655 local terms energy: -277.932453 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -57.027 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -79.883 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: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -972.376820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.376820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.976820 (E_RNA) where: Base-Base interactions energy: -566.682 where: short stacking energy: -257.395 Base-Backbone interact. energy: -0.233 local terms energy: -265.061058 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -71.864 Dist. restrs. and SS energy: -140.400 (S_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: 137 Temperature: 1.150000 Total energy: -904.030729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.030729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.830729 (E_RNA) where: Base-Base interactions energy: -508.789 where: short stacking energy: -214.145 Base-Backbone interact. energy: -1.041 local terms energy: -252.000816 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -60.052 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: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -851.603281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.603281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.203281 (E_RNA) where: Base-Base interactions energy: -494.186 where: short stacking energy: -209.919 Base-Backbone interact. energy: 2.407 local terms energy: -219.424458 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -61.497 Dist. restrs. and SS energy: -140.400 (S_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: 137 Temperature: 1.250000 Total energy: -799.651618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.651618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.251618 (E_RNA) where: Base-Base interactions energy: -450.902 where: short stacking energy: -170.479 Base-Backbone interact. energy: 0.055 local terms energy: -208.404509 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -793.714490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.714490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.314490 (E_RNA) where: Base-Base interactions energy: -435.803 where: short stacking energy: -185.536 Base-Backbone interact. energy: 1.088 local terms energy: -218.599760 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -60.097 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -769.230065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.230065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.430065 (E_RNA) where: Base-Base interactions energy: -421.031 where: short stacking energy: -165.049 Base-Backbone interact. energy: -1.231 local terms energy: -210.167993 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -38.845 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: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1066.676713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.676713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.476713 (E_RNA) where: Base-Base interactions energy: -629.811 where: short stacking energy: -276.314 Base-Backbone interact. energy: -1.572 local terms energy: -293.094000 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -59.875 flat angles P-C4'-P energy: -46.415 tors. eta vs tors. theta energy: -85.132 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: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1054.366541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.366541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.366541 (E_RNA) where: Base-Base interactions energy: -617.158 where: short stacking energy: -263.541 Base-Backbone interact. energy: -1.418 local terms energy: -291.790804 where: bonds (distance) C4'-P energy: -56.391 bonds (distance) P-C4' energy: -58.868 flat angles C4'-P-C4' energy: -68.379 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -80.632 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: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1022.541836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.541836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.541836 (E_RNA) where: Base-Base interactions energy: -598.517 where: short stacking energy: -273.897 Base-Backbone interact. energy: -0.124 local terms energy: -279.901608 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -54.930 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -85.916 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: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -982.869279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.869279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.469279 (E_RNA) where: Base-Base interactions energy: -583.809 where: short stacking energy: -238.714 Base-Backbone interact. energy: -0.654 local terms energy: -258.005961 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -71.537 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: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -961.647491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.647491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.647491 (E_RNA) where: Base-Base interactions energy: -568.429 where: short stacking energy: -230.715 Base-Backbone interact. energy: -2.507 local terms energy: -246.711859 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -70.417 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -899.764540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.764540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.764540 (E_RNA) where: Base-Base interactions energy: -521.035 where: short stacking energy: -208.682 Base-Backbone interact. energy: 0.295 local terms energy: -235.024064 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -63.317 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: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -874.709332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.709332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.309332 (E_RNA) where: Base-Base interactions energy: -505.302 where: short stacking energy: -199.135 Base-Backbone interact. energy: -0.167 local terms energy: -228.841058 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -56.079 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -800.204184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.204184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.804184 (E_RNA) where: Base-Base interactions energy: -436.161 where: short stacking energy: -175.777 Base-Backbone interact. energy: -1.180 local terms energy: -222.463262 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -51.662 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -798.977042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.977042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.777042 (E_RNA) where: Base-Base interactions energy: -442.634 where: short stacking energy: -187.939 Base-Backbone interact. energy: -0.569 local terms energy: -213.574533 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -46.789 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: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -764.852891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.852891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.452891 (E_RNA) where: Base-Base interactions energy: -422.355 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.077 local terms energy: -202.020831 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -35.930 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: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1078.653852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.653852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.453852 (E_RNA) where: Base-Base interactions energy: -651.622 where: short stacking energy: -266.001 Base-Backbone interact. energy: 2.442 local terms energy: -287.274369 where: bonds (distance) C4'-P energy: -55.988 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -76.702 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: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1035.970306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.970306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.770306 (E_RNA) where: Base-Base interactions energy: -616.368 where: short stacking energy: -271.826 Base-Backbone interact. energy: -0.737 local terms energy: -276.665558 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -78.255 Dist. restrs. and SS energy: -142.200 (S_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: 139 Temperature: 1.000000 Total energy: -1007.678124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.678124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.678124 (E_RNA) where: Base-Base interactions energy: -591.844 where: short stacking energy: -264.111 Base-Backbone interact. energy: 0.135 local terms energy: -271.969366 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -76.729 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -996.542251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.542251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.542251 (E_RNA) where: Base-Base interactions energy: -593.026 where: short stacking energy: -255.287 Base-Backbone interact. energy: 1.607 local terms energy: -261.123793 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -60.256 flat angles P-C4'-P energy: -36.166 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: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -987.227349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.227349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.227349 (E_RNA) where: Base-Base interactions energy: -594.682 where: short stacking energy: -254.955 Base-Backbone interact. energy: 5.527 local terms energy: -254.072056 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -79.196 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: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -893.530379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.530379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.330379 (E_RNA) where: Base-Base interactions energy: -510.427 where: short stacking energy: -217.264 Base-Backbone interact. energy: 1.842 local terms energy: -242.745683 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -62.761 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: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -849.059686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.059686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.659686 (E_RNA) where: Base-Base interactions energy: -491.273 where: short stacking energy: -196.554 Base-Backbone interact. energy: -2.719 local terms energy: -214.668037 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -824.797982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.797982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.597982 (E_RNA) where: Base-Base interactions energy: -460.484 where: short stacking energy: -188.418 Base-Backbone interact. energy: -1.286 local terms energy: -220.827742 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -52.728 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: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -819.611350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.611350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.411350 (E_RNA) where: Base-Base interactions energy: -480.793 where: short stacking energy: -189.263 Base-Backbone interact. energy: -1.293 local terms energy: -195.325118 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -54.204 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: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -790.387576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.387576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.187576 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -178.957 Base-Backbone interact. energy: -0.444 local terms energy: -229.488122 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -42.150 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: 140 Temperature: 0.900000 Total energy: -1047.096802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.096802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.096802 (E_RNA) where: Base-Base interactions energy: -616.553 where: short stacking energy: -244.285 Base-Backbone interact. energy: -1.003 local terms energy: -285.540961 where: bonds (distance) C4'-P energy: -63.669 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -65.319 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -73.217 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: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1043.833264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.833264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.633264 (E_RNA) where: Base-Base interactions energy: -619.385 where: short stacking energy: -255.025 Base-Backbone interact. energy: -0.772 local terms energy: -281.476247 where: bonds (distance) C4'-P energy: -59.287 bonds (distance) P-C4' energy: -55.990 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -71.695 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: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1036.226271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.226271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.226271 (E_RNA) where: Base-Base interactions energy: -625.183 where: short stacking energy: -261.825 Base-Backbone interact. energy: -0.716 local terms energy: -266.326604 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -70.139 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: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -999.143476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.143476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.143476 (E_RNA) where: Base-Base interactions energy: -572.869 where: short stacking energy: -256.062 Base-Backbone interact. energy: -0.460 local terms energy: -281.814347 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -56.403 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -80.653 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: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -973.787361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.787361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.587361 (E_RNA) where: Base-Base interactions energy: -568.045 where: short stacking energy: -239.109 Base-Backbone interact. energy: -0.130 local terms energy: -263.411657 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -67.923 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: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -882.174716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.174716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.974716 (E_RNA) where: Base-Base interactions energy: -498.833 where: short stacking energy: -195.644 Base-Backbone interact. energy: -0.130 local terms energy: -241.012106 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -54.030 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: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -826.132576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.132576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.132576 (E_RNA) where: Base-Base interactions energy: -447.736 where: short stacking energy: -187.014 Base-Backbone interact. energy: 0.704 local terms energy: -235.100226 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -48.845 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: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -824.183121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.183121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.183121 (E_RNA) where: Base-Base interactions energy: -458.252 where: short stacking energy: -196.078 Base-Backbone interact. energy: -0.950 local terms energy: -220.981929 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -53.327 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: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -753.524312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.524312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.924312 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -170.361 Base-Backbone interact. energy: -0.487 local terms energy: -195.884337 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -775.772704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.772704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.972704 (E_RNA) where: Base-Base interactions energy: -405.263 where: short stacking energy: -149.464 Base-Backbone interact. energy: 1.875 local terms energy: -235.585023 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -56.033 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -1062.593929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.593929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.593929 (E_RNA) where: Base-Base interactions energy: -608.360 where: short stacking energy: -254.712 Base-Backbone interact. energy: 0.724 local terms energy: -310.957823 where: bonds (distance) C4'-P energy: -63.627 bonds (distance) P-C4' energy: -56.228 flat angles C4'-P-C4' energy: -69.495 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -79.468 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1043.333996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.333996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.133996 (E_RNA) where: Base-Base interactions energy: -616.631 where: short stacking energy: -259.560 Base-Backbone interact. energy: -1.645 local terms energy: -282.858029 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -55.694 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -80.614 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: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1039.219795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.219795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.219795 (E_RNA) where: Base-Base interactions energy: -625.160 where: short stacking energy: -260.207 Base-Backbone interact. energy: 1.969 local terms energy: -272.028977 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -60.177 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -76.526 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1006.638312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.638312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.438312 (E_RNA) where: Base-Base interactions energy: -584.813 where: short stacking energy: -237.797 Base-Backbone interact. energy: 1.028 local terms energy: -280.653247 where: bonds (distance) C4'-P energy: -54.287 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -83.635 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: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -988.459812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.459812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.259812 (E_RNA) where: Base-Base interactions energy: -566.650 where: short stacking energy: -259.624 Base-Backbone interact. energy: -0.570 local terms energy: -279.039785 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -44.017 tors. eta vs tors. theta energy: -82.282 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -902.380408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.380408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.180408 (E_RNA) where: Base-Base interactions energy: -517.664 where: short stacking energy: -228.550 Base-Backbone interact. energy: 0.250 local terms energy: -242.765951 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -62.031 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: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -837.936788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.936788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.936788 (E_RNA) where: Base-Base interactions energy: -470.844 where: short stacking energy: -190.812 Base-Backbone interact. energy: -0.615 local terms energy: -222.478527 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: -144.000 (S_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: 141 Temperature: 1.250000 Total energy: -825.989010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.989010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.189010 (E_RNA) where: Base-Base interactions energy: -472.128 where: short stacking energy: -188.852 Base-Backbone interact. energy: -0.979 local terms energy: -216.082387 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -45.973 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: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -766.487117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.487117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.487117 (E_RNA) where: Base-Base interactions energy: -416.204 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.013 local terms energy: -206.270796 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -33.275 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -780.830339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.830339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.230339 (E_RNA) where: Base-Base interactions energy: -441.550 where: short stacking energy: -184.251 Base-Backbone interact. energy: 2.060 local terms energy: -202.740165 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1057.539542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.539542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.539542 (E_RNA) where: Base-Base interactions energy: -620.616 where: short stacking energy: -280.377 Base-Backbone interact. energy: -0.839 local terms energy: -292.084146 where: bonds (distance) C4'-P energy: -55.774 bonds (distance) P-C4' energy: -55.984 flat angles C4'-P-C4' energy: -64.242 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -81.616 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: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1035.951911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.951911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.951911 (E_RNA) where: Base-Base interactions energy: -618.438 where: short stacking energy: -253.345 Base-Backbone interact. energy: -1.027 local terms energy: -272.487174 where: bonds (distance) C4'-P energy: -58.673 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -71.643 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1022.849450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.849450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.649450 (E_RNA) where: Base-Base interactions energy: -600.946 where: short stacking energy: -258.741 Base-Backbone interact. energy: -2.348 local terms energy: -277.355823 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -60.403 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -79.372 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: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1004.421654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.421654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.021654 (E_RNA) where: Base-Base interactions energy: -594.131 where: short stacking energy: -244.654 Base-Backbone interact. energy: 0.120 local terms energy: -270.010266 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -67.051 Dist. restrs. and SS energy: -140.400 (S_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: -959.599075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.599075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.199075 (E_RNA) where: Base-Base interactions energy: -557.407 where: short stacking energy: -250.041 Base-Backbone interact. energy: -0.439 local terms energy: -261.352921 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -70.954 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -929.892367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.892367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.692367 (E_RNA) where: Base-Base interactions energy: -540.001 where: short stacking energy: -230.684 Base-Backbone interact. energy: 2.149 local terms energy: -249.840596 where: bonds (distance) C4'-P energy: -55.554 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -61.479 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -847.533103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.533103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.533103 (E_RNA) where: Base-Base interactions energy: -477.797 where: short stacking energy: -208.187 Base-Backbone interact. energy: -0.346 local terms energy: -225.389589 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -56.711 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -786.021669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.021669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.421669 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -175.316 Base-Backbone interact. energy: -0.242 local terms energy: -211.970123 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -44.666 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: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -760.890381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.890381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.290381 (E_RNA) where: Base-Base interactions energy: -434.447 where: short stacking energy: -161.685 Base-Backbone interact. energy: 0.028 local terms energy: -187.870799 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -35.112 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: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -795.771939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.771939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.571939 (E_RNA) where: Base-Base interactions energy: -449.863 where: short stacking energy: -183.811 Base-Backbone interact. energy: 1.067 local terms energy: -204.775439 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -41.880 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: 143 Temperature: 0.900000 Total energy: -1044.068388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.068388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.068388 (E_RNA) where: Base-Base interactions energy: -606.597 where: short stacking energy: -272.470 Base-Backbone interact. energy: -0.936 local terms energy: -292.535347 where: bonds (distance) C4'-P energy: -56.203 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -62.967 flat angles P-C4'-P energy: -46.365 tors. eta vs tors. theta energy: -77.905 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: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1040.460856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.460856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.260856 (E_RNA) where: Base-Base interactions energy: -613.958 where: short stacking energy: -263.025 Base-Backbone interact. energy: -1.370 local terms energy: -282.932373 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -65.556 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -76.107 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: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1010.331168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.331168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.331168 (E_RNA) where: Base-Base interactions energy: -603.917 where: short stacking energy: -238.758 Base-Backbone interact. energy: -0.837 local terms energy: -261.577196 where: bonds (distance) C4'-P energy: -56.843 bonds (distance) P-C4' energy: -60.118 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -62.496 Dist. restrs. and SS energy: -144.000 (S_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: 143 Temperature: 1.050000 Total energy: -998.365980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.365980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.965980 (E_RNA) where: Base-Base interactions energy: -587.632 where: short stacking energy: -241.017 Base-Backbone interact. energy: -1.119 local terms energy: -269.214303 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -74.869 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: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -957.679932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.679932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.479932 (E_RNA) where: Base-Base interactions energy: -554.452 where: short stacking energy: -237.614 Base-Backbone interact. energy: -0.761 local terms energy: -260.266198 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -57.153 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -68.261 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: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -832.835046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.835046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.435046 (E_RNA) where: Base-Base interactions energy: -454.690 where: short stacking energy: -205.731 Base-Backbone interact. energy: -1.221 local terms energy: -236.524578 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -63.234 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: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -907.116121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.116121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.516121 (E_RNA) where: Base-Base interactions energy: -500.979 where: short stacking energy: -214.311 Base-Backbone interact. energy: -0.372 local terms energy: -267.164756 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -58.407 flat angles C4'-P-C4' energy: -59.682 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -70.273 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -778.823979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.823979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.423979 (E_RNA) where: Base-Base interactions energy: -430.753 where: short stacking energy: -169.175 Base-Backbone interact. energy: 0.709 local terms energy: -208.380660 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -760.250906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.250906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.450906 (E_RNA) where: Base-Base interactions energy: -433.028 where: short stacking energy: -167.501 Base-Backbone interact. energy: -1.912 local terms energy: -188.511162 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -812.118817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.118817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.918817 (E_RNA) where: Base-Base interactions energy: -457.273 where: short stacking energy: -172.282 Base-Backbone interact. energy: 0.274 local terms energy: -212.919904 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -43.028 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: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1074.011750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.011750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.011750 (E_RNA) where: Base-Base interactions energy: -632.493 where: short stacking energy: -278.123 Base-Backbone interact. energy: -0.922 local terms energy: -296.596571 where: bonds (distance) C4'-P energy: -56.050 bonds (distance) P-C4' energy: -56.857 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -88.491 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: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1037.853527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.853527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.653527 (E_RNA) where: Base-Base interactions energy: -603.176 where: short stacking energy: -270.241 Base-Backbone interact. energy: 0.059 local terms energy: -292.536291 where: bonds (distance) C4'-P energy: -58.576 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -42.021 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: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1013.990941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.990941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.990941 (E_RNA) where: Base-Base interactions energy: -604.334 where: short stacking energy: -249.341 Base-Backbone interact. energy: 2.256 local terms energy: -267.912626 where: bonds (distance) C4'-P energy: -56.031 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -71.072 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: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -992.171995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.171995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.771995 (E_RNA) where: Base-Base interactions energy: -585.898 where: short stacking energy: -248.106 Base-Backbone interact. energy: -0.362 local terms energy: -265.512355 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -56.198 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -72.614 Dist. restrs. and SS energy: -140.400 (S_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: -938.581321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.581321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.181321 (E_RNA) where: Base-Base interactions energy: -529.390 where: short stacking energy: -226.573 Base-Backbone interact. energy: -0.321 local terms energy: -268.470298 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -43.118 tors. eta vs tors. theta energy: -68.853 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: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -881.101885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.101885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.101885 (E_RNA) where: Base-Base interactions energy: -491.625 where: short stacking energy: -196.665 Base-Backbone interact. energy: -1.167 local terms energy: -244.310623 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -61.622 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: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -863.434922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.434922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.634922 (E_RNA) where: Base-Base interactions energy: -503.933 where: short stacking energy: -197.975 Base-Backbone interact. energy: -0.734 local terms energy: -221.967625 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -57.685 Dist. restrs. and SS energy: -136.800 (S_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: 144 Temperature: 1.250000 Total energy: -799.056194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.056194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.856194 (E_RNA) where: Base-Base interactions energy: -434.635 where: short stacking energy: -186.743 Base-Backbone interact. energy: -0.207 local terms energy: -222.014497 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -29.432 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: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -800.032502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.032502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.032502 (E_RNA) where: Base-Base interactions energy: -455.374 where: short stacking energy: -192.040 Base-Backbone interact. energy: 0.264 local terms energy: -200.922077 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -51.347 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: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -735.222597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.222597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.422597 (E_RNA) where: Base-Base interactions energy: -415.589 where: short stacking energy: -174.685 Base-Backbone interact. energy: 0.995 local terms energy: -183.828592 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1076.019465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.019465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.019465 (E_RNA) where: Base-Base interactions energy: -644.738 where: short stacking energy: -274.774 Base-Backbone interact. energy: -0.874 local terms energy: -286.407195 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -62.311 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -87.563 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: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1030.654759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.654759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.454759 (E_RNA) where: Base-Base interactions energy: -621.875 where: short stacking energy: -241.638 Base-Backbone interact. energy: -0.096 local terms energy: -266.483426 where: bonds (distance) C4'-P energy: -53.586 bonds (distance) P-C4' energy: -57.998 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -73.239 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -1010.156622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.156622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.156622 (E_RNA) where: Base-Base interactions energy: -598.858 where: short stacking energy: -255.290 Base-Backbone interact. energy: -0.183 local terms energy: -267.115373 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -72.462 Dist. restrs. and SS energy: -144.000 (S_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: 145 Temperature: 1.050000 Total energy: -990.235600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.235600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.835600 (E_RNA) where: Base-Base interactions energy: -598.064 where: short stacking energy: -245.471 Base-Backbone interact. energy: 1.236 local terms energy: -253.007391 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -69.133 Dist. restrs. and SS energy: -140.400 (S_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: -942.954337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.954337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.954337 (E_RNA) where: Base-Base interactions energy: -550.499 where: short stacking energy: -219.809 Base-Backbone interact. energy: -0.274 local terms energy: -248.181154 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -66.139 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: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -906.859213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.859213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.859213 (E_RNA) where: Base-Base interactions energy: -522.910 where: short stacking energy: -220.422 Base-Backbone interact. energy: 0.074 local terms energy: -240.023636 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -65.081 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: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -900.751691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.751691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.551691 (E_RNA) where: Base-Base interactions energy: -529.066 where: short stacking energy: -212.148 Base-Backbone interact. energy: 2.212 local terms energy: -231.696927 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -62.611 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: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -831.646519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.646519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.246519 (E_RNA) where: Base-Base interactions energy: -464.287 where: short stacking energy: -205.940 Base-Backbone interact. energy: 0.405 local terms energy: -227.364483 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -54.286 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -782.056633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.056633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.456633 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -179.419 Base-Backbone interact. energy: -0.111 local terms energy: -212.178535 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -728.407310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.407310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.207310 (E_RNA) where: Base-Base interactions energy: -401.162 where: short stacking energy: -155.728 Base-Backbone interact. energy: 14.112 local terms energy: -199.156989 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -22.963 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: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1062.813433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.813433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.613433 (E_RNA) where: Base-Base interactions energy: -633.856 where: short stacking energy: -255.942 Base-Backbone interact. energy: 2.097 local terms energy: -288.854097 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -53.076 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -75.873 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: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1052.294140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.294140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.294140 (E_RNA) where: Base-Base interactions energy: -611.414 where: short stacking energy: -268.984 Base-Backbone interact. energy: -0.648 local terms energy: -296.231402 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -63.963 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -86.644 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: 146 Temperature: 1.000000 Total energy: -1015.931646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.931646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.731646 (E_RNA) where: Base-Base interactions energy: -602.537 where: short stacking energy: -250.943 Base-Backbone interact. energy: -0.220 local terms energy: -270.975167 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -53.469 flat angles C4'-P-C4' energy: -60.996 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -81.480 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: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -999.411895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.411895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.011895 (E_RNA) where: Base-Base interactions energy: -581.380 where: short stacking energy: -255.166 Base-Backbone interact. energy: -1.274 local terms energy: -276.358344 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -44.579 tors. eta vs tors. theta energy: -82.187 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: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -960.175610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.175610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.775610 (E_RNA) where: Base-Base interactions energy: -566.041 where: short stacking energy: -246.371 Base-Backbone interact. energy: -0.254 local terms energy: -253.480897 where: bonds (distance) C4'-P energy: -54.784 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -69.239 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: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -890.271019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.271019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.871019 (E_RNA) where: Base-Base interactions energy: -513.823 where: short stacking energy: -215.410 Base-Backbone interact. energy: 2.063 local terms energy: -238.110476 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -60.471 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: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -906.385775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.385775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.385775 (E_RNA) where: Base-Base interactions energy: -515.199 where: short stacking energy: -215.732 Base-Backbone interact. energy: -0.687 local terms energy: -246.499752 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -69.722 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: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -823.239163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.239163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.039163 (E_RNA) where: Base-Base interactions energy: -458.891 where: short stacking energy: -191.586 Base-Backbone interact. energy: -0.067 local terms energy: -222.081272 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -49.966 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: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -814.112521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.112521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.312521 (E_RNA) where: Base-Base interactions energy: -436.050 where: short stacking energy: -181.340 Base-Backbone interact. energy: 1.012 local terms energy: -242.274392 where: bonds (distance) C4'-P energy: -53.494 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -55.006 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -718.523357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.523357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.523357 (E_RNA) where: Base-Base interactions energy: -381.228 where: short stacking energy: -150.475 Base-Backbone interact. energy: -1.488 local terms energy: -200.807089 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1038.137152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.137152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.137152 (E_RNA) where: Base-Base interactions energy: -599.898 where: short stacking energy: -273.190 Base-Backbone interact. energy: -1.388 local terms energy: -292.850556 where: bonds (distance) C4'-P energy: -54.416 bonds (distance) P-C4' energy: -57.477 flat angles C4'-P-C4' energy: -64.975 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -79.778 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: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1021.550111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.550111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.350111 (E_RNA) where: Base-Base interactions energy: -605.878 where: short stacking energy: -246.020 Base-Backbone interact. energy: -0.643 local terms energy: -272.829220 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -72.808 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1027.928120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.928120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.728120 (E_RNA) where: Base-Base interactions energy: -604.160 where: short stacking energy: -251.580 Base-Backbone interact. energy: -0.521 local terms energy: -281.046945 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -80.462 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: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -989.027943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.027943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.627943 (E_RNA) where: Base-Base interactions energy: -583.294 where: short stacking energy: -243.728 Base-Backbone interact. energy: -0.747 local terms energy: -264.586525 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -69.300 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: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -988.904826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.904826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.904826 (E_RNA) where: Base-Base interactions energy: -568.809 where: short stacking energy: -243.592 Base-Backbone interact. energy: 0.132 local terms energy: -276.227340 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -79.328 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: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -938.300556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.300556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.100556 (E_RNA) where: Base-Base interactions energy: -548.119 where: short stacking energy: -224.390 Base-Backbone interact. energy: -0.468 local terms energy: -247.513208 where: bonds (distance) C4'-P energy: -57.265 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -71.091 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: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -884.741257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.741257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.341257 (E_RNA) where: Base-Base interactions energy: -509.811 where: short stacking energy: -216.885 Base-Backbone interact. energy: -1.114 local terms energy: -233.416289 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -55.705 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: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -820.838360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.838360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.838360 (E_RNA) where: Base-Base interactions energy: -454.345 where: short stacking energy: -184.309 Base-Backbone interact. energy: -0.608 local terms energy: -221.885532 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -49.342 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: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -802.232399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.232399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.832399 (E_RNA) where: Base-Base interactions energy: -438.275 where: short stacking energy: -190.328 Base-Backbone interact. energy: 0.438 local terms energy: -223.995629 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -715.306454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.306454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.506454 (E_RNA) where: Base-Base interactions energy: -389.595 where: short stacking energy: -146.079 Base-Backbone interact. energy: 1.401 local terms energy: -190.312379 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1045.463053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.463053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.463053 (E_RNA) where: Base-Base interactions energy: -614.814 where: short stacking energy: -262.140 Base-Backbone interact. energy: -2.390 local terms energy: -284.259234 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -79.143 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: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1041.787207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.787207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.587207 (E_RNA) where: Base-Base interactions energy: -611.012 where: short stacking energy: -260.131 Base-Backbone interact. energy: -2.352 local terms energy: -286.223064 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -60.384 flat angles P-C4'-P energy: -43.197 tors. eta vs tors. theta energy: -79.817 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: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1028.395606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.395606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.395606 (E_RNA) where: Base-Base interactions energy: -602.620 where: short stacking energy: -252.600 Base-Backbone interact. energy: -1.139 local terms energy: -280.636485 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -61.256 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -79.614 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: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -975.276337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.276337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.076337 (E_RNA) where: Base-Base interactions energy: -571.242 where: short stacking energy: -241.038 Base-Backbone interact. energy: -0.536 local terms energy: -261.299015 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -71.591 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: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -974.666677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.666677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.266677 (E_RNA) where: Base-Base interactions energy: -572.282 where: short stacking energy: -228.520 Base-Backbone interact. energy: -1.609 local terms energy: -260.375691 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -60.848 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -71.260 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: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -974.180869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.180869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.980869 (E_RNA) where: Base-Base interactions energy: -568.123 where: short stacking energy: -239.396 Base-Backbone interact. energy: 1.452 local terms energy: -265.310097 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -60.180 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -71.404 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: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -909.065517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.065517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.065517 (E_RNA) where: Base-Base interactions energy: -535.566 where: short stacking energy: -210.051 Base-Backbone interact. energy: -0.754 local terms energy: -228.746029 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -834.216292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.216292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.616292 (E_RNA) where: Base-Base interactions energy: -463.963 where: short stacking energy: -203.391 Base-Backbone interact. energy: -1.911 local terms energy: -229.742340 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -55.441 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: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -799.402448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.402448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.002448 (E_RNA) where: Base-Base interactions energy: -455.980 where: short stacking energy: -190.148 Base-Backbone interact. energy: 0.563 local terms energy: -203.585633 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: -140.400 (S_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: 148 Temperature: 1.350000 Total energy: -705.724894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.724894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124894 (E_RNA) where: Base-Base interactions energy: -381.766 where: short stacking energy: -151.483 Base-Backbone interact. energy: -2.361 local terms energy: -182.997819 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1052.168455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.168455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.968455 (E_RNA) where: Base-Base interactions energy: -621.273 where: short stacking energy: -257.948 Base-Backbone interact. energy: -1.339 local terms energy: -287.357001 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -69.701 flat angles P-C4'-P energy: -46.824 tors. eta vs tors. theta energy: -65.523 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: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1038.773396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.773396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.573396 (E_RNA) where: Base-Base interactions energy: -621.335 where: short stacking energy: -259.301 Base-Backbone interact. energy: -0.307 local terms energy: -274.932041 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -56.034 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -76.905 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: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1000.951517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.951517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.951517 (E_RNA) where: Base-Base interactions energy: -581.007 where: short stacking energy: -234.086 Base-Backbone interact. energy: -0.331 local terms energy: -275.613036 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -65.937 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -72.330 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -984.419511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.419511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.219511 (E_RNA) where: Base-Base interactions energy: -569.258 where: short stacking energy: -252.477 Base-Backbone interact. energy: -0.571 local terms energy: -272.390310 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -79.698 Dist. restrs. and SS energy: -142.200 (S_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: 149 Temperature: 1.100000 Total energy: -964.573698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.573698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.973698 (E_RNA) where: Base-Base interactions energy: -572.099 where: short stacking energy: -233.708 Base-Backbone interact. energy: -0.774 local terms energy: -253.100798 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -73.986 Dist. restrs. and SS energy: -138.600 (S_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: -942.218593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.218593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.818593 (E_RNA) where: Base-Base interactions energy: -550.885 where: short stacking energy: -239.205 Base-Backbone interact. energy: -0.301 local terms energy: -250.633293 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -70.969 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: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -910.313571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.313571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.913571 (E_RNA) where: Base-Base interactions energy: -523.197 where: short stacking energy: -224.177 Base-Backbone interact. energy: 0.482 local terms energy: -247.197862 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -57.273 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -55.525 Dist. restrs. and SS energy: -140.400 (S_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: 149 Temperature: 1.250000 Total energy: -804.107876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.107876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.507876 (E_RNA) where: Base-Base interactions energy: -448.382 where: short stacking energy: -179.263 Base-Backbone interact. energy: -1.248 local terms energy: -215.877966 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -829.980071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.980071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.780071 (E_RNA) where: Base-Base interactions energy: -453.148 where: short stacking energy: -183.388 Base-Backbone interact. energy: 0.580 local terms energy: -235.211531 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -55.095 Dist. restrs. and SS energy: -142.200 (S_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: 149 Temperature: 1.350000 Total energy: -696.314619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.314619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.114619 (E_RNA) where: Base-Base interactions energy: -378.382 where: short stacking energy: -139.766 Base-Backbone interact. energy: 0.740 local terms energy: -185.472534 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1072.826043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.826043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.626043 (E_RNA) where: Base-Base interactions energy: -648.058 where: short stacking energy: -272.035 Base-Backbone interact. energy: -1.926 local terms energy: -280.641989 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -84.401 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: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1048.439330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.439330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.039330 (E_RNA) where: Base-Base interactions energy: -631.282 where: short stacking energy: -271.090 Base-Backbone interact. energy: -1.177 local terms energy: -275.580819 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -62.300 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -79.631 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -1016.562879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.562879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.162879 (E_RNA) where: Base-Base interactions energy: -605.898 where: short stacking energy: -255.558 Base-Backbone interact. energy: 2.111 local terms energy: -272.375963 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -80.365 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -983.514650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.514650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.114650 (E_RNA) where: Base-Base interactions energy: -564.171 where: short stacking energy: -258.734 Base-Backbone interact. energy: 0.755 local terms energy: -279.698634 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -59.112 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -84.865 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: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -976.292708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.292708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.092708 (E_RNA) where: Base-Base interactions energy: -566.212 where: short stacking energy: -238.159 Base-Backbone interact. energy: 0.704 local terms energy: -268.583831 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -71.716 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: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -948.075375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.075375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.875375 (E_RNA) where: Base-Base interactions energy: -571.906 where: short stacking energy: -246.097 Base-Backbone interact. energy: 1.232 local terms energy: -235.201152 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -36.364 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: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -853.516128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.516128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.116128 (E_RNA) where: Base-Base interactions energy: -476.703 where: short stacking energy: -209.277 Base-Backbone interact. energy: 0.218 local terms energy: -236.631405 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -59.636 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: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -874.705264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.705264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.105264 (E_RNA) where: Base-Base interactions energy: -498.856 where: short stacking energy: -207.088 Base-Backbone interact. energy: -0.493 local terms energy: -236.755848 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -61.380 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: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -795.113826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.113826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.913826 (E_RNA) where: Base-Base interactions energy: -450.467 where: short stacking energy: -179.355 Base-Backbone interact. energy: 1.633 local terms energy: -204.079892 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -40.017 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: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -691.390753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.390753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.390753 (E_RNA) where: Base-Base interactions energy: -389.451 where: short stacking energy: -154.986 Base-Backbone interact. energy: 6.656 local terms energy: -173.595140 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1063.311154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.311154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.111154 (E_RNA) where: Base-Base interactions energy: -633.323 where: short stacking energy: -265.314 Base-Backbone interact. energy: -0.657 local terms energy: -287.131026 where: bonds (distance) C4'-P energy: -54.620 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -46.853 tors. eta vs tors. theta energy: -73.243 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: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1044.878716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.878716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.678716 (E_RNA) where: Base-Base interactions energy: -606.235 where: short stacking energy: -246.815 Base-Backbone interact. energy: -0.456 local terms energy: -295.987922 where: bonds (distance) C4'-P energy: -59.987 bonds (distance) P-C4' energy: -59.989 flat angles C4'-P-C4' energy: -65.850 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -77.441 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -1021.638085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.638085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.638085 (E_RNA) where: Base-Base interactions energy: -604.348 where: short stacking energy: -257.001 Base-Backbone interact. energy: -1.098 local terms energy: -272.191922 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -57.393 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -74.402 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: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -975.502044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.502044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.502044 (E_RNA) where: Base-Base interactions energy: -568.639 where: short stacking energy: -242.370 Base-Backbone interact. energy: -0.359 local terms energy: -262.504440 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -61.679 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: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -940.377572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.377572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.977572 (E_RNA) where: Base-Base interactions energy: -539.836 where: short stacking energy: -231.063 Base-Backbone interact. energy: -1.890 local terms energy: -258.251627 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -56.390 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -68.579 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: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -911.511651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.511651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.311651 (E_RNA) where: Base-Base interactions energy: -534.175 where: short stacking energy: -214.818 Base-Backbone interact. energy: -0.311 local terms energy: -234.825079 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -58.179 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: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -838.695685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.695685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.495685 (E_RNA) where: Base-Base interactions energy: -477.070 where: short stacking energy: -202.060 Base-Backbone interact. energy: -0.491 local terms energy: -218.934508 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -38.289 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: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -863.095908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.095908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.895908 (E_RNA) where: Base-Base interactions energy: -491.172 where: short stacking energy: -189.294 Base-Backbone interact. energy: -2.531 local terms energy: -227.193869 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -62.673 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: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -774.442787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.442787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.842787 (E_RNA) where: Base-Base interactions energy: -437.148 where: short stacking energy: -163.198 Base-Backbone interact. energy: 5.984 local terms energy: -204.679604 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -639.764970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.764970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.764970 (E_RNA) where: Base-Base interactions energy: -342.312 where: short stacking energy: -140.171 Base-Backbone interact. energy: 3.404 local terms energy: -174.857121 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -13.815 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1068.603959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.603959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.403959 (E_RNA) where: Base-Base interactions energy: -644.537 where: short stacking energy: -259.988 Base-Backbone interact. energy: -0.622 local terms energy: -281.244635 where: bonds (distance) C4'-P energy: -53.401 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -81.337 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: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1050.785089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.785089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.785089 (E_RNA) where: Base-Base interactions energy: -627.964 where: short stacking energy: -263.241 Base-Backbone interact. energy: -0.416 local terms energy: -278.405729 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -64.334 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -80.723 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: 152 Temperature: 1.000000 Total energy: -1017.208305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.208305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.008305 (E_RNA) where: Base-Base interactions energy: -605.041 where: short stacking energy: -255.643 Base-Backbone interact. energy: -1.016 local terms energy: -268.951266 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -74.635 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: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -986.209661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.209661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.809661 (E_RNA) where: Base-Base interactions energy: -585.145 where: short stacking energy: -250.929 Base-Backbone interact. energy: -0.450 local terms energy: -260.214115 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -79.443 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: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -960.150152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.150152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.150152 (E_RNA) where: Base-Base interactions energy: -567.086 where: short stacking energy: -223.818 Base-Backbone interact. energy: -2.057 local terms energy: -247.007061 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -66.387 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -896.687142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.687142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.487142 (E_RNA) where: Base-Base interactions energy: -505.349 where: short stacking energy: -207.068 Base-Backbone interact. energy: -0.878 local terms energy: -248.260401 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -66.643 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: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -870.103772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.103772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.703772 (E_RNA) where: Base-Base interactions energy: -502.887 where: short stacking energy: -212.750 Base-Backbone interact. energy: 0.468 local terms energy: -227.285262 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -52.116 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: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -814.416364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.416364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.616364 (E_RNA) where: Base-Base interactions energy: -458.224 where: short stacking energy: -189.669 Base-Backbone interact. energy: 1.802 local terms energy: -221.193795 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -53.661 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -811.984504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.984504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.984504 (E_RNA) where: Base-Base interactions energy: -466.717 where: short stacking energy: -196.520 Base-Backbone interact. energy: -0.531 local terms energy: -209.736941 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: -135.000 (S_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: 152 Temperature: 1.350000 Total energy: -652.647750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.647750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.047750 (E_RNA) where: Base-Base interactions energy: -356.600 where: short stacking energy: -119.837 Base-Backbone interact. energy: 3.844 local terms energy: -170.291320 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1067.938401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.938401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.938401 (E_RNA) where: Base-Base interactions energy: -625.629 where: short stacking energy: -271.950 Base-Backbone interact. energy: -0.948 local terms energy: -297.361758 where: bonds (distance) C4'-P energy: -55.916 bonds (distance) P-C4' energy: -59.874 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -44.089 tors. eta vs tors. theta energy: -79.313 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: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1051.634589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.634589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.434589 (E_RNA) where: Base-Base interactions energy: -618.735 where: short stacking energy: -259.785 Base-Backbone interact. energy: -0.237 local terms energy: -290.462632 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -55.413 flat angles C4'-P-C4' energy: -61.923 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -78.961 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: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1042.383752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.383752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.983752 (E_RNA) where: Base-Base interactions energy: -614.525 where: short stacking energy: -263.419 Base-Backbone interact. energy: -0.753 local terms energy: -286.706114 where: bonds (distance) C4'-P energy: -60.184 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -77.081 Dist. restrs. and SS energy: -140.400 (S_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: 153 Temperature: 1.050000 Total energy: -1002.883461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.883461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.683461 (E_RNA) where: Base-Base interactions energy: -586.839 where: short stacking energy: -243.476 Base-Backbone interact. energy: -0.278 local terms energy: -273.565809 where: bonds (distance) C4'-P energy: -55.251 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -58.020 flat angles P-C4'-P energy: -29.975 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: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -941.474789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.474789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.874789 (E_RNA) where: Base-Base interactions energy: -564.613 where: short stacking energy: -242.756 Base-Backbone interact. energy: -0.855 local terms energy: -237.406959 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -55.608 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -61.339 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: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -903.899083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.899083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.299083 (E_RNA) where: Base-Base interactions energy: -499.826 where: short stacking energy: -217.022 Base-Backbone interact. energy: -0.897 local terms energy: -264.576887 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -58.611 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -43.108 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: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -878.728846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.728846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.128846 (E_RNA) where: Base-Base interactions energy: -512.665 where: short stacking energy: -212.106 Base-Backbone interact. energy: -0.352 local terms energy: -227.111864 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -61.445 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: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -817.621068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.621068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.221068 (E_RNA) where: Base-Base interactions energy: -459.312 where: short stacking energy: -191.025 Base-Backbone interact. energy: -0.951 local terms energy: -216.957961 where: bonds (distance) C4'-P energy: -55.641 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -40.077 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -786.199764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.199764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.399764 (E_RNA) where: Base-Base interactions energy: -444.052 where: short stacking energy: -184.806 Base-Backbone interact. energy: 2.361 local terms energy: -207.708165 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: -136.800 (S_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: 153 Temperature: 1.350000 Total energy: -725.981190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.981190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.581190 (E_RNA) where: Base-Base interactions energy: -384.744 where: short stacking energy: -148.567 Base-Backbone interact. energy: 0.037 local terms energy: -209.873942 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1059.055592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.055592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.055592 (E_RNA) where: Base-Base interactions energy: -616.270 where: short stacking energy: -266.900 Base-Backbone interact. energy: -2.397 local terms energy: -296.388318 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -60.627 flat angles P-C4'-P energy: -46.488 tors. eta vs tors. theta energy: -81.297 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: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1031.259446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.259446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.259446 (E_RNA) where: Base-Base interactions energy: -607.999 where: short stacking energy: -259.518 Base-Backbone interact. energy: -0.791 local terms energy: -278.469314 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -57.421 flat angles C4'-P-C4' energy: -61.633 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -75.334 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: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1030.572378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.572378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.572378 (E_RNA) where: Base-Base interactions energy: -632.717 where: short stacking energy: -253.719 Base-Backbone interact. energy: -0.354 local terms energy: -253.501195 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -60.321 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -72.966 Dist. restrs. and SS energy: -144.000 (S_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: 154 Temperature: 1.050000 Total energy: -982.935348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.935348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.535348 (E_RNA) where: Base-Base interactions energy: -572.042 where: short stacking energy: -236.939 Base-Backbone interact. energy: -0.147 local terms energy: -270.346516 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -62.212 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -69.631 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -946.693387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.693387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.693387 (E_RNA) where: Base-Base interactions energy: -552.701 where: short stacking energy: -235.775 Base-Backbone interact. energy: 0.640 local terms energy: -250.632363 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -71.714 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: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -912.998018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.998018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.398018 (E_RNA) where: Base-Base interactions energy: -534.762 where: short stacking energy: -224.694 Base-Backbone interact. energy: -1.674 local terms energy: -237.961457 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -68.428 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: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -882.926235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.926235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.726235 (E_RNA) where: Base-Base interactions energy: -506.473 where: short stacking energy: -202.159 Base-Backbone interact. energy: 0.161 local terms energy: -234.414932 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -65.102 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: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -821.502818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.502818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.502818 (E_RNA) where: Base-Base interactions energy: -454.992 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.008 local terms energy: -222.502148 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -47.425 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: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -780.219286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.219286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.819286 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -173.286 Base-Backbone interact. energy: -3.314 local terms energy: -195.449178 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -737.815705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.815705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.815705 (E_RNA) where: Base-Base interactions energy: -407.835 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.698 local terms energy: -194.282332 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1065.794307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.794307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.594307 (E_RNA) where: Base-Base interactions energy: -636.219 where: short stacking energy: -271.217 Base-Backbone interact. energy: -0.591 local terms energy: -286.784185 where: bonds (distance) C4'-P energy: -52.908 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -82.347 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: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1062.728102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.728102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.528102 (E_RNA) where: Base-Base interactions energy: -627.737 where: short stacking energy: -275.562 Base-Backbone interact. energy: -1.493 local terms energy: -291.298196 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -64.516 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -82.408 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: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1006.144416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.144416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.144416 (E_RNA) where: Base-Base interactions energy: -581.769 where: short stacking energy: -256.247 Base-Backbone interact. energy: -1.879 local terms energy: -278.496344 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -78.080 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: 155 Temperature: 1.050000 Total energy: -1008.806870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.806870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.406870 (E_RNA) where: Base-Base interactions energy: -590.097 where: short stacking energy: -248.547 Base-Backbone interact. energy: 2.509 local terms energy: -280.818825 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -79.336 Dist. restrs. and SS energy: -140.400 (S_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: 155 Temperature: 1.100000 Total energy: -932.289591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.289591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.089591 (E_RNA) where: Base-Base interactions energy: -534.101 where: short stacking energy: -238.032 Base-Backbone interact. energy: -1.751 local terms energy: -254.237036 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -65.393 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: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -872.013491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.013491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.813491 (E_RNA) where: Base-Base interactions energy: -496.020 where: short stacking energy: -210.691 Base-Backbone interact. energy: -0.652 local terms energy: -233.141550 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -59.154 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: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -868.205873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.205873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.805873 (E_RNA) where: Base-Base interactions energy: -485.187 where: short stacking energy: -195.721 Base-Backbone interact. energy: -0.629 local terms energy: -241.990042 where: bonds (distance) C4'-P energy: -57.339 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -51.419 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: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -853.023563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.023563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.023563 (E_RNA) where: Base-Base interactions energy: -491.993 where: short stacking energy: -194.578 Base-Backbone interact. energy: -1.057 local terms energy: -224.973083 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -56.393 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -761.599367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.599367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.599367 (E_RNA) where: Base-Base interactions energy: -419.791 where: short stacking energy: -152.788 Base-Backbone interact. energy: 0.426 local terms energy: -198.234035 where: bonds (distance) C4'-P energy: -53.308 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -26.412 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: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -743.311624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.311624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.711624 (E_RNA) where: Base-Base interactions energy: -411.375 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.004 local terms energy: -202.332999 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1069.133814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.133814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.933814 (E_RNA) where: Base-Base interactions energy: -637.257 where: short stacking energy: -279.267 Base-Backbone interact. energy: 0.954 local terms energy: -290.630154 where: bonds (distance) C4'-P energy: -55.961 bonds (distance) P-C4' energy: -57.194 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -80.964 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: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1067.144593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.144593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.144593 (E_RNA) where: Base-Base interactions energy: -642.126 where: short stacking energy: -263.132 Base-Backbone interact. energy: 0.371 local terms energy: -281.389733 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -80.834 Dist. restrs. and SS energy: -144.000 (S_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: 156 Temperature: 1.000000 Total energy: -997.236363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.236363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.236363 (E_RNA) where: Base-Base interactions energy: -579.812 where: short stacking energy: -258.497 Base-Backbone interact. energy: -0.259 local terms energy: -273.164873 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -43.258 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: 156 Temperature: 1.050000 Total energy: -974.383440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.383440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.183440 (E_RNA) where: Base-Base interactions energy: -569.896 where: short stacking energy: -246.527 Base-Backbone interact. energy: -1.002 local terms energy: -261.285806 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -59.280 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -74.774 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: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -933.108630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.108630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.708630 (E_RNA) where: Base-Base interactions energy: -538.907 where: short stacking energy: -229.476 Base-Backbone interact. energy: -0.186 local terms energy: -253.616072 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -55.493 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -62.910 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: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -923.349239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.349239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.149239 (E_RNA) where: Base-Base interactions energy: -519.277 where: short stacking energy: -232.203 Base-Backbone interact. energy: 1.733 local terms energy: -263.605712 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -65.106 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: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -896.504385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.504385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.304385 (E_RNA) where: Base-Base interactions energy: -514.915 where: short stacking energy: -209.393 Base-Backbone interact. energy: -2.769 local terms energy: -236.620880 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -817.539662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.539662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.339662 (E_RNA) where: Base-Base interactions energy: -449.207 where: short stacking energy: -186.915 Base-Backbone interact. energy: -1.654 local terms energy: -224.478351 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -55.465 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: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -789.631258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.631258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.631258 (E_RNA) where: Base-Base interactions energy: -419.997 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.495 local terms energy: -225.139497 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: -144.000 (S_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: 156 Temperature: 1.350000 Total energy: -756.559720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.559720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.959720 (E_RNA) where: Base-Base interactions energy: -413.443 where: short stacking energy: -176.715 Base-Backbone interact. energy: -0.493 local terms energy: -204.023737 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1057.562992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.562992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.362992 (E_RNA) where: Base-Base interactions energy: -624.687 where: short stacking energy: -266.616 Base-Backbone interact. energy: -0.908 local terms energy: -289.767464 where: bonds (distance) C4'-P energy: -51.361 bonds (distance) P-C4' energy: -54.633 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -79.820 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: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1059.480170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.480170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.280170 (E_RNA) where: Base-Base interactions energy: -623.460 where: short stacking energy: -271.211 Base-Backbone interact. energy: -0.622 local terms energy: -293.198121 where: bonds (distance) C4'-P energy: -60.096 bonds (distance) P-C4' energy: -52.846 flat angles C4'-P-C4' energy: -62.491 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -80.965 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: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1004.816025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.816025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.216025 (E_RNA) where: Base-Base interactions energy: -595.965 where: short stacking energy: -262.590 Base-Backbone interact. energy: -0.692 local terms energy: -269.559065 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -57.954 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -73.691 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -963.330178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.330178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.930178 (E_RNA) where: Base-Base interactions energy: -559.786 where: short stacking energy: -228.258 Base-Backbone interact. energy: -1.203 local terms energy: -261.940698 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -32.634 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: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -945.837407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.837407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.637407 (E_RNA) where: Base-Base interactions energy: -551.360 where: short stacking energy: -222.127 Base-Backbone interact. energy: -1.412 local terms energy: -250.865373 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -59.320 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -924.990664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.990664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.790664 (E_RNA) where: Base-Base interactions energy: -528.532 where: short stacking energy: -208.252 Base-Backbone interact. energy: -2.159 local terms energy: -252.100213 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -43.944 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: -142.200 (S_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: 157 Temperature: 1.200000 Total energy: -879.467868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.467868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.467868 (E_RNA) where: Base-Base interactions energy: -499.262 where: short stacking energy: -191.041 Base-Backbone interact. energy: -2.521 local terms energy: -233.684406 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -63.661 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -819.513583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.513583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.713583 (E_RNA) where: Base-Base interactions energy: -432.458 where: short stacking energy: -175.637 Base-Backbone interact. energy: 0.707 local terms energy: -250.963183 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -57.651 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -814.966289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.966289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.966289 (E_RNA) where: Base-Base interactions energy: -474.207 where: short stacking energy: -188.200 Base-Backbone interact. energy: 0.668 local terms energy: -206.427931 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: -135.000 (S_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: 157 Temperature: 1.350000 Total energy: -780.486005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.486005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.686005 (E_RNA) where: Base-Base interactions energy: -428.768 where: short stacking energy: -187.191 Base-Backbone interact. energy: -2.420 local terms energy: -212.497536 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -48.663 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: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1086.062648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.062648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.862648 (E_RNA) where: Base-Base interactions energy: -641.851 where: short stacking energy: -266.075 Base-Backbone interact. energy: -0.182 local terms energy: -301.829338 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -61.334 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -44.850 tors. eta vs tors. theta energy: -78.365 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: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1044.932977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.932977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.532977 (E_RNA) where: Base-Base interactions energy: -618.438 where: short stacking energy: -269.295 Base-Backbone interact. energy: -0.787 local terms energy: -285.308153 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -64.445 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -74.206 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: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1013.751358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.751358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.751358 (E_RNA) where: Base-Base interactions energy: -588.028 where: short stacking energy: -252.026 Base-Backbone interact. energy: -0.455 local terms energy: -281.268307 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -57.224 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -75.715 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: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -952.746474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.746474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.546474 (E_RNA) where: Base-Base interactions energy: -562.557 where: short stacking energy: -238.755 Base-Backbone interact. energy: -1.291 local terms energy: -246.698477 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -66.778 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -961.105517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.105517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.905517 (E_RNA) where: Base-Base interactions energy: -573.714 where: short stacking energy: -225.176 Base-Backbone interact. energy: -1.317 local terms energy: -243.875416 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -68.495 Dist. restrs. and SS energy: -142.200 (S_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: 158 Temperature: 1.150000 Total energy: -905.352438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.352438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.152438 (E_RNA) where: Base-Base interactions energy: -521.588 where: short stacking energy: -220.351 Base-Backbone interact. energy: -1.736 local terms energy: -239.828123 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -64.044 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: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -872.240720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.240720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.240720 (E_RNA) where: Base-Base interactions energy: -500.071 where: short stacking energy: -225.667 Base-Backbone interact. energy: 0.972 local terms energy: -229.141187 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -68.056 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: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -838.833825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.833825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.833825 (E_RNA) where: Base-Base interactions energy: -470.028 where: short stacking energy: -199.019 Base-Backbone interact. energy: -1.992 local terms energy: -222.813762 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -57.594 Dist. restrs. and SS energy: -144.000 (S_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: 158 Temperature: 1.300000 Total energy: -797.467885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.467885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.267885 (E_RNA) where: Base-Base interactions energy: -474.491 where: short stacking energy: -172.995 Base-Backbone interact. energy: 1.209 local terms energy: -181.985301 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -33.831 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: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -766.783602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.783602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.383602 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.578 local terms energy: -208.383783 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -51.349 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: 159 Temperature: 0.900000 Total energy: -1055.159285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.159285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.959285 (E_RNA) where: Base-Base interactions energy: -611.303 where: short stacking energy: -267.874 Base-Backbone interact. energy: -1.573 local terms energy: -300.083860 where: bonds (distance) C4'-P energy: -60.858 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -83.823 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: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1038.800537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.800537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.800537 (E_RNA) where: Base-Base interactions energy: -619.573 where: short stacking energy: -258.859 Base-Backbone interact. energy: 0.316 local terms energy: -275.544009 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -81.800 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: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -990.835713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.835713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.635713 (E_RNA) where: Base-Base interactions energy: -597.123 where: short stacking energy: -256.407 Base-Backbone interact. energy: -0.293 local terms energy: -251.220021 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -72.059 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1006.794013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.794013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.594013 (E_RNA) where: Base-Base interactions energy: -605.126 where: short stacking energy: -268.387 Base-Backbone interact. energy: 0.193 local terms energy: -259.661192 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -75.570 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: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -936.412370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.412370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.012370 (E_RNA) where: Base-Base interactions energy: -562.246 where: short stacking energy: -218.113 Base-Backbone interact. energy: -0.019 local terms energy: -233.748132 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -64.542 Dist. restrs. and SS energy: -140.400 (S_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: 159 Temperature: 1.150000 Total energy: -888.676857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.676857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.676857 (E_RNA) where: Base-Base interactions energy: -485.073 where: short stacking energy: -210.698 Base-Backbone interact. energy: -0.658 local terms energy: -258.946315 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -61.608 flat angles C4'-P-C4' energy: -59.954 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -61.295 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: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -867.670345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.670345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.870345 (E_RNA) where: Base-Base interactions energy: -515.718 where: short stacking energy: -206.441 Base-Backbone interact. energy: -0.781 local terms energy: -214.371552 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -802.572734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.572734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.372734 (E_RNA) where: Base-Base interactions energy: -448.867 where: short stacking energy: -191.198 Base-Backbone interact. energy: 0.521 local terms energy: -212.026951 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -51.492 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: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -803.373279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.373279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.173279 (E_RNA) where: Base-Base interactions energy: -453.755 where: short stacking energy: -176.547 Base-Backbone interact. energy: -0.804 local terms energy: -206.613767 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -790.021490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.021490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.021490 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -185.632 Base-Backbone interact. energy: 2.050 local terms energy: -209.987829 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -48.325 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: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1072.076326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.076326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.676326 (E_RNA) where: Base-Base interactions energy: -635.735 where: short stacking energy: -270.958 Base-Backbone interact. energy: -1.779 local terms energy: -294.162167 where: bonds (distance) C4'-P energy: -51.807 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -63.487 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -82.382 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: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1058.149541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.149541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.149541 (E_RNA) where: Base-Base interactions energy: -627.582 where: short stacking energy: -271.719 Base-Backbone interact. energy: -0.245 local terms energy: -286.322210 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -80.718 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1023.948690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.948690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.748690 (E_RNA) where: Base-Base interactions energy: -595.268 where: short stacking energy: -254.609 Base-Backbone interact. energy: -0.322 local terms energy: -286.158084 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -62.290 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -80.371 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -957.782840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.782840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.582840 (E_RNA) where: Base-Base interactions energy: -569.068 where: short stacking energy: -237.724 Base-Backbone interact. energy: -1.389 local terms energy: -245.125544 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -67.618 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: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -964.614460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.614460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.214460 (E_RNA) where: Base-Base interactions energy: -576.638 where: short stacking energy: -238.078 Base-Backbone interact. energy: -0.456 local terms energy: -247.120354 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -62.761 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: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -873.884267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.884267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.684267 (E_RNA) where: Base-Base interactions energy: -496.861 where: short stacking energy: -222.793 Base-Backbone interact. energy: -1.092 local terms energy: -233.731433 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -63.779 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: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -888.754327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.754327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.754327 (E_RNA) where: Base-Base interactions energy: -502.719 where: short stacking energy: -199.975 Base-Backbone interact. energy: -1.212 local terms energy: -240.823073 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -56.972 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -812.122736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.122736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.122736 (E_RNA) where: Base-Base interactions energy: -455.456 where: short stacking energy: -188.863 Base-Backbone interact. energy: -1.053 local terms energy: -211.613648 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -808.923749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.923749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.923749 (E_RNA) where: Base-Base interactions energy: -454.066 where: short stacking energy: -179.076 Base-Backbone interact. energy: 1.592 local terms energy: -212.449920 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -43.300 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: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -756.354952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.354952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.754952 (E_RNA) where: Base-Base interactions energy: -418.860 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.585 local terms energy: -198.309703 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -46.973 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: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1087.316673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.316673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.316673 (E_RNA) where: Base-Base interactions energy: -638.390 where: short stacking energy: -266.132 Base-Backbone interact. energy: -2.300 local terms energy: -302.626898 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -63.867 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -44.225 tors. eta vs tors. theta energy: -77.995 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1038.195963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.195963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.995963 (E_RNA) where: Base-Base interactions energy: -619.117 where: short stacking energy: -266.865 Base-Backbone interact. energy: 0.272 local terms energy: -277.151190 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -78.304 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1053.853409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.853409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.653409 (E_RNA) where: Base-Base interactions energy: -626.116 where: short stacking energy: -263.173 Base-Backbone interact. energy: -0.396 local terms energy: -285.141269 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -78.513 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -1005.919039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.919039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.919039 (E_RNA) where: Base-Base interactions energy: -599.561 where: short stacking energy: -245.604 Base-Backbone interact. energy: -0.377 local terms energy: -261.981274 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -69.360 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: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -950.652412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.652412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.452412 (E_RNA) where: Base-Base interactions energy: -536.416 where: short stacking energy: -223.344 Base-Backbone interact. energy: -0.350 local terms energy: -271.686675 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -71.628 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: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -949.237494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.237494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.237494 (E_RNA) where: Base-Base interactions energy: -559.021 where: short stacking energy: -218.698 Base-Backbone interact. energy: -2.000 local terms energy: -244.216722 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -62.241 Dist. restrs. and SS energy: -144.000 (S_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: 161 Temperature: 1.200000 Total energy: -867.086033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.086033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.886033 (E_RNA) where: Base-Base interactions energy: -490.398 where: short stacking energy: -211.313 Base-Backbone interact. energy: -0.109 local terms energy: -234.378824 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -60.579 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: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -840.576843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.576843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.376843 (E_RNA) where: Base-Base interactions energy: -480.805 where: short stacking energy: -186.263 Base-Backbone interact. energy: -0.401 local terms energy: -217.170927 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -47.478 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -791.018593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.018593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.618593 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -169.400 Base-Backbone interact. energy: -1.781 local terms energy: -215.999268 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -57.672 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -45.005 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: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -744.527686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.527686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.927686 (E_RNA) where: Base-Base interactions energy: -406.757 where: short stacking energy: -164.643 Base-Backbone interact. energy: -2.662 local terms energy: -196.508176 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -1088.153689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.153689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.153689 (E_RNA) where: Base-Base interactions energy: -653.244 where: short stacking energy: -274.697 Base-Backbone interact. energy: -0.311 local terms energy: -290.598158 where: bonds (distance) C4'-P energy: -57.536 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -66.126 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -79.461 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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1039.343750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.343750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.143750 (E_RNA) where: Base-Base interactions energy: -621.066 where: short stacking energy: -257.179 Base-Backbone interact. energy: -0.348 local terms energy: -275.729783 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -78.456 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: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1038.586995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.586995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.386995 (E_RNA) where: Base-Base interactions energy: -611.094 where: short stacking energy: -262.607 Base-Backbone interact. energy: -0.900 local terms energy: -284.393275 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -44.965 tors. eta vs tors. theta energy: -85.834 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: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -990.884271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.884271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.684271 (E_RNA) where: Base-Base interactions energy: -578.582 where: short stacking energy: -244.209 Base-Backbone interact. energy: -1.138 local terms energy: -268.963939 where: bonds (distance) C4'-P energy: -55.690 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -71.835 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -955.239366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.239366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.839366 (E_RNA) where: Base-Base interactions energy: -563.648 where: short stacking energy: -231.287 Base-Backbone interact. energy: -2.032 local terms energy: -249.160112 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -56.526 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -65.884 Dist. restrs. and SS energy: -140.400 (S_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: 162 Temperature: 1.150000 Total energy: -927.632912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.632912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.832912 (E_RNA) where: Base-Base interactions energy: -540.088 where: short stacking energy: -220.347 Base-Backbone interact. energy: 1.500 local terms energy: -252.244955 where: bonds (distance) C4'-P energy: -57.232 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -57.989 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -874.260349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.260349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.060349 (E_RNA) where: Base-Base interactions energy: -483.526 where: short stacking energy: -204.664 Base-Backbone interact. energy: -0.214 local terms energy: -248.320858 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -58.210 flat angles P-C4'-P energy: -44.058 tors. eta vs tors. theta energy: -54.628 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: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -808.900111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.900111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.500111 (E_RNA) where: Base-Base interactions energy: -434.862 where: short stacking energy: -179.296 Base-Backbone interact. energy: -0.857 local terms energy: -232.780605 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -49.216 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: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -767.699151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.699151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.699151 (E_RNA) where: Base-Base interactions energy: -431.689 where: short stacking energy: -161.429 Base-Backbone interact. energy: 0.129 local terms energy: -192.138801 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -801.556220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.556220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.356220 (E_RNA) where: Base-Base interactions energy: -439.786 where: short stacking energy: -187.554 Base-Backbone interact. energy: -0.677 local terms energy: -218.893097 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -44.185 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: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1075.098611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.098611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.898611 (E_RNA) where: Base-Base interactions energy: -638.631 where: short stacking energy: -277.800 Base-Backbone interact. energy: -1.836 local terms energy: -292.430672 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -58.302 flat angles P-C4'-P energy: -47.154 tors. eta vs tors. theta energy: -79.561 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: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1044.469720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.469720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.269720 (E_RNA) where: Base-Base interactions energy: -622.624 where: short stacking energy: -261.834 Base-Backbone interact. energy: -1.437 local terms energy: -278.208623 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -85.091 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: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1020.074816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.074816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.874816 (E_RNA) where: Base-Base interactions energy: -600.325 where: short stacking energy: -254.799 Base-Backbone interact. energy: 0.482 local terms energy: -278.032037 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -78.823 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: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -981.192222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.192222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.992222 (E_RNA) where: Base-Base interactions energy: -575.400 where: short stacking energy: -235.589 Base-Backbone interact. energy: -1.097 local terms energy: -262.494685 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -66.541 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: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -966.499874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.499874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.299874 (E_RNA) where: Base-Base interactions energy: -569.982 where: short stacking energy: -228.420 Base-Backbone interact. energy: -0.580 local terms energy: -253.737113 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -65.834 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: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -900.668192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.668192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.068192 (E_RNA) where: Base-Base interactions energy: -510.016 where: short stacking energy: -208.855 Base-Backbone interact. energy: -0.465 local terms energy: -251.587354 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -58.325 Dist. restrs. and SS energy: -138.600 (S_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: 163 Temperature: 1.200000 Total energy: -841.823246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.823246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.823246 (E_RNA) where: Base-Base interactions energy: -469.007 where: short stacking energy: -205.322 Base-Backbone interact. energy: 0.251 local terms energy: -229.067295 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -59.749 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: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -840.178121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.178121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.178121 (E_RNA) where: Base-Base interactions energy: -475.970 where: short stacking energy: -186.013 Base-Backbone interact. energy: -1.585 local terms energy: -218.623477 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -780.031941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.031941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.631941 (E_RNA) where: Base-Base interactions energy: -431.017 where: short stacking energy: -183.639 Base-Backbone interact. energy: -0.990 local terms energy: -207.624041 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -796.906644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.906644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.306644 (E_RNA) where: Base-Base interactions energy: -477.494 where: short stacking energy: -180.896 Base-Backbone interact. energy: -0.565 local terms energy: -180.247812 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -1083.489667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.489667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.289667 (E_RNA) where: Base-Base interactions energy: -647.573 where: short stacking energy: -271.327 Base-Backbone interact. energy: -0.820 local terms energy: -292.896533 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -46.823 tors. eta vs tors. theta energy: -86.175 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: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1036.535939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.535939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.935939 (E_RNA) where: Base-Base interactions energy: -615.811 where: short stacking energy: -246.540 Base-Backbone interact. energy: -0.131 local terms energy: -281.993844 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -60.738 flat angles C4'-P-C4' energy: -57.751 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -76.951 Dist. restrs. and SS energy: -138.600 (S_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: 164 Temperature: 1.000000 Total energy: -1001.527573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.527573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.127573 (E_RNA) where: Base-Base interactions energy: -594.591 where: short stacking energy: -238.985 Base-Backbone interact. energy: -0.455 local terms energy: -266.082327 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -61.755 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -67.213 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: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1014.335670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.335670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.135670 (E_RNA) where: Base-Base interactions energy: -608.807 where: short stacking energy: -275.678 Base-Backbone interact. energy: -1.781 local terms energy: -261.548055 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -80.007 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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -977.616755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.616755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.416755 (E_RNA) where: Base-Base interactions energy: -570.938 where: short stacking energy: -235.035 Base-Backbone interact. energy: -0.560 local terms energy: -263.918121 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -69.185 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -900.186673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.186673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.186673 (E_RNA) where: Base-Base interactions energy: -513.365 where: short stacking energy: -222.652 Base-Backbone interact. energy: -0.931 local terms energy: -241.890716 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -57.568 flat angles C4'-P-C4' energy: -59.355 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -68.251 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: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -832.870701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.870701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.670701 (E_RNA) where: Base-Base interactions energy: -457.246 where: short stacking energy: -182.290 Base-Backbone interact. energy: 0.940 local terms energy: -234.364987 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -53.629 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: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -830.551547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.551547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.351547 (E_RNA) where: Base-Base interactions energy: -459.030 where: short stacking energy: -194.700 Base-Backbone interact. energy: -0.507 local terms energy: -228.815300 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -55.566 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: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -822.552029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.552029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.952029 (E_RNA) where: Base-Base interactions energy: -481.528 where: short stacking energy: -214.641 Base-Backbone interact. energy: -0.661 local terms energy: -201.762829 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -57.441 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: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -764.520212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.520212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.320212 (E_RNA) where: Base-Base interactions energy: -432.748 where: short stacking energy: -175.548 Base-Backbone interact. energy: -2.268 local terms energy: -187.303617 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -41.956 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: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1071.962389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.962389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.762389 (E_RNA) where: Base-Base interactions energy: -633.348 where: short stacking energy: -256.018 Base-Backbone interact. energy: -1.176 local terms energy: -295.238150 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -55.630 flat angles C4'-P-C4' energy: -66.895 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -80.281 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: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1047.286237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.286237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.086237 (E_RNA) where: Base-Base interactions energy: -612.350 where: short stacking energy: -268.296 Base-Backbone interact. energy: 0.479 local terms energy: -293.214720 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -57.104 flat angles C4'-P-C4' energy: -67.004 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -79.008 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: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -997.397912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.397912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.997912 (E_RNA) where: Base-Base interactions energy: -586.961 where: short stacking energy: -246.142 Base-Backbone interact. energy: -2.117 local terms energy: -267.919605 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -71.605 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: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1002.965960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.965960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.565960 (E_RNA) where: Base-Base interactions energy: -586.868 where: short stacking energy: -258.379 Base-Backbone interact. energy: 2.562 local terms energy: -278.259369 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -58.633 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -78.515 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: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -959.548106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.548106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.148106 (E_RNA) where: Base-Base interactions energy: -568.222 where: short stacking energy: -248.843 Base-Backbone interact. energy: -1.312 local terms energy: -249.613984 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -66.059 Dist. restrs. and SS energy: -140.400 (S_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: 165 Temperature: 1.150000 Total energy: -903.476262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.476262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.076262 (E_RNA) where: Base-Base interactions energy: -527.041 where: short stacking energy: -230.135 Base-Backbone interact. energy: -0.672 local terms energy: -235.363139 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -62.033 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: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -842.580653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.580653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.580653 (E_RNA) where: Base-Base interactions energy: -471.027 where: short stacking energy: -181.813 Base-Backbone interact. energy: -0.529 local terms energy: -227.024691 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -838.527867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.527867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.327867 (E_RNA) where: Base-Base interactions energy: -479.945 where: short stacking energy: -199.344 Base-Backbone interact. energy: -0.144 local terms energy: -216.238273 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -56.082 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -795.124272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.124272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.724272 (E_RNA) where: Base-Base interactions energy: -455.100 where: short stacking energy: -183.872 Base-Backbone interact. energy: 2.678 local terms energy: -202.302854 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -44.807 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: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -779.284131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.284131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.084131 (E_RNA) where: Base-Base interactions energy: -421.836 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.435 local terms energy: -214.813580 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1048.620354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.620354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.620354 (E_RNA) where: Base-Base interactions energy: -614.614 where: short stacking energy: -262.455 Base-Backbone interact. energy: -1.233 local terms energy: -288.773899 where: bonds (distance) C4'-P energy: -59.458 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -60.050 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -82.677 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: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1053.551898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.551898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.551898 (E_RNA) where: Base-Base interactions energy: -632.635 where: short stacking energy: -266.655 Base-Backbone interact. energy: -1.580 local terms energy: -275.336265 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -80.096 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: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1017.189585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.189585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.189585 (E_RNA) where: Base-Base interactions energy: -592.778 where: short stacking energy: -252.918 Base-Backbone interact. energy: -0.233 local terms energy: -280.177792 where: bonds (distance) C4'-P energy: -60.500 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -35.075 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: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -990.389122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.389122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.789122 (E_RNA) where: Base-Base interactions energy: -584.820 where: short stacking energy: -243.435 Base-Backbone interact. energy: -0.103 local terms energy: -266.866432 where: bonds (distance) C4'-P energy: -59.174 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -60.182 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -74.892 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: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -953.246629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.246629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.846629 (E_RNA) where: Base-Base interactions energy: -546.053 where: short stacking energy: -229.619 Base-Backbone interact. energy: -1.098 local terms energy: -265.695276 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -41.483 tors. eta vs tors. theta energy: -60.492 Dist. restrs. and SS energy: -140.400 (S_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: 166 Temperature: 1.150000 Total energy: -939.245093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.245093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.645093 (E_RNA) where: Base-Base interactions energy: -552.637 where: short stacking energy: -213.633 Base-Backbone interact. energy: 0.615 local terms energy: -248.623434 where: bonds (distance) C4'-P energy: -52.048 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -67.926 Dist. restrs. and SS energy: -138.600 (S_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: 166 Temperature: 1.200000 Total energy: -863.321388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.321388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.521388 (E_RNA) where: Base-Base interactions energy: -477.538 where: short stacking energy: -205.642 Base-Backbone interact. energy: -1.490 local terms energy: -247.493639 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -59.625 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: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -802.319649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.319649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.319649 (E_RNA) where: Base-Base interactions energy: -437.102 where: short stacking energy: -175.593 Base-Backbone interact. energy: -0.911 local terms energy: -220.306576 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -45.264 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: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -813.490341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.490341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.290341 (E_RNA) where: Base-Base interactions energy: -446.790 where: short stacking energy: -188.888 Base-Backbone interact. energy: -1.242 local terms energy: -223.259295 where: bonds (distance) C4'-P energy: -54.473 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -45.865 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: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -778.793054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.793054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.593054 (E_RNA) where: Base-Base interactions energy: -433.455 where: short stacking energy: -176.577 Base-Backbone interact. energy: -0.196 local terms energy: -202.941998 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1070.869181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.869181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.669181 (E_RNA) where: Base-Base interactions energy: -642.232 where: short stacking energy: -283.548 Base-Backbone interact. energy: 0.175 local terms energy: -286.612409 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -60.745 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -83.739 Dist. restrs. and SS energy: -142.200 (S_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: 167 Temperature: 0.950000 Total energy: -1042.981072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.981072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.981072 (E_RNA) where: Base-Base interactions energy: -619.253 where: short stacking energy: -275.465 Base-Backbone interact. energy: -0.206 local terms energy: -279.521766 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -57.698 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -85.076 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1024.122398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.122398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.922398 (E_RNA) where: Base-Base interactions energy: -609.439 where: short stacking energy: -250.928 Base-Backbone interact. energy: 1.471 local terms energy: -273.955225 where: bonds (distance) C4'-P energy: -56.871 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -75.338 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: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -985.289331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.289331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.089331 (E_RNA) where: Base-Base interactions energy: -579.771 where: short stacking energy: -233.931 Base-Backbone interact. energy: -1.320 local terms energy: -261.998205 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -65.587 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: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -941.794372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.794372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.394372 (E_RNA) where: Base-Base interactions energy: -552.826 where: short stacking energy: -237.070 Base-Backbone interact. energy: -1.185 local terms energy: -247.383189 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -54.833 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: -140.400 (S_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: 167 Temperature: 1.150000 Total energy: -956.551576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.551576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.151576 (E_RNA) where: Base-Base interactions energy: -548.167 where: short stacking energy: -218.483 Base-Backbone interact. energy: -0.749 local terms energy: -267.235625 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -63.753 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -61.402 Dist. restrs. and SS energy: -140.400 (S_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: 167 Temperature: 1.200000 Total energy: -866.942655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.942655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.742655 (E_RNA) where: Base-Base interactions energy: -487.733 where: short stacking energy: -193.813 Base-Backbone interact. energy: 0.668 local terms energy: -237.676980 where: bonds (distance) C4'-P energy: -52.505 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -56.556 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -805.258670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.258670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.058670 (E_RNA) where: Base-Base interactions energy: -469.163 where: short stacking energy: -209.997 Base-Backbone interact. energy: 1.373 local terms energy: -204.269417 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -50.203 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: 167 Temperature: 1.300000 Total energy: -770.993911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.993911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.993911 (E_RNA) where: Base-Base interactions energy: -429.192 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.727 local terms energy: -206.075350 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -45.013 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: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -743.051816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.051816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.451816 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -170.704 Base-Backbone interact. energy: 0.673 local terms energy: -191.525383 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1077.831051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.831051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.831051 (E_RNA) where: Base-Base interactions energy: -631.561 where: short stacking energy: -280.618 Base-Backbone interact. energy: -1.226 local terms energy: -301.043579 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -60.444 flat angles C4'-P-C4' energy: -59.683 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -82.656 Dist. restrs. and SS energy: -144.000 (S_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: 168 Temperature: 0.950000 Total energy: -1035.151696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.151696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.151696 (E_RNA) where: Base-Base interactions energy: -618.196 where: short stacking energy: -258.038 Base-Backbone interact. energy: -0.818 local terms energy: -272.137727 where: bonds (distance) C4'-P energy: -54.374 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -69.225 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: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1007.417266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.417266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.417266 (E_RNA) where: Base-Base interactions energy: -596.352 where: short stacking energy: -244.707 Base-Backbone interact. energy: -1.072 local terms energy: -265.993513 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -72.958 Dist. restrs. and SS energy: -144.000 (S_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: 168 Temperature: 1.050000 Total energy: -982.667494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.667494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.667494 (E_RNA) where: Base-Base interactions energy: -570.439 where: short stacking energy: -233.809 Base-Backbone interact. energy: -0.768 local terms energy: -267.460667 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -71.277 Dist. restrs. and SS energy: -144.000 (S_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: 168 Temperature: 1.100000 Total energy: -940.467703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.467703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.067703 (E_RNA) where: Base-Base interactions energy: -556.494 where: short stacking energy: -232.795 Base-Backbone interact. energy: -0.102 local terms energy: -243.471482 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -69.055 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: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -926.999568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.999568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.799568 (E_RNA) where: Base-Base interactions energy: -524.756 where: short stacking energy: -242.449 Base-Backbone interact. energy: 0.201 local terms energy: -260.244015 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -58.672 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -68.533 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: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -861.176238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.176238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.576238 (E_RNA) where: Base-Base interactions energy: -477.724 where: short stacking energy: -182.945 Base-Backbone interact. energy: 0.077 local terms energy: -244.929161 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -55.334 Dist. restrs. and SS energy: -138.600 (S_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: 168 Temperature: 1.250000 Total energy: -838.579305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.579305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.179305 (E_RNA) where: Base-Base interactions energy: -483.611 where: short stacking energy: -198.215 Base-Backbone interact. energy: 0.573 local terms energy: -215.142082 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -798.232689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.232689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.432689 (E_RNA) where: Base-Base interactions energy: -448.998 where: short stacking energy: -181.943 Base-Backbone interact. energy: -0.281 local terms energy: -212.153724 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -46.522 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: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -744.088684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.088684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.688684 (E_RNA) where: Base-Base interactions energy: -419.211 where: short stacking energy: -169.513 Base-Backbone interact. energy: 1.176 local terms energy: -185.653391 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -56.702 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1072.827587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.827587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.627587 (E_RNA) where: Base-Base interactions energy: -642.113 where: short stacking energy: -275.930 Base-Backbone interact. energy: -1.261 local terms energy: -287.253803 where: bonds (distance) C4'-P energy: -57.337 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -83.018 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: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1056.899434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.899434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.699434 (E_RNA) where: Base-Base interactions energy: -625.956 where: short stacking energy: -274.857 Base-Backbone interact. energy: -0.655 local terms energy: -288.088837 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -64.056 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -82.053 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: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -997.514140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.514140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.914140 (E_RNA) where: Base-Base interactions energy: -589.495 where: short stacking energy: -251.452 Base-Backbone interact. energy: -1.584 local terms energy: -267.834793 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -76.848 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -969.694008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.694008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.494008 (E_RNA) where: Base-Base interactions energy: -557.596 where: short stacking energy: -244.532 Base-Backbone interact. energy: -1.711 local terms energy: -268.186300 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -70.502 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: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -952.395675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.395675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.195675 (E_RNA) where: Base-Base interactions energy: -552.695 where: short stacking energy: -231.642 Base-Backbone interact. energy: -0.309 local terms energy: -257.191340 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -61.735 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -58.896 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: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -891.152369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.152369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.152369 (E_RNA) where: Base-Base interactions energy: -532.344 where: short stacking energy: -208.010 Base-Backbone interact. energy: 0.324 local terms energy: -215.132354 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -868.538958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.538958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.538958 (E_RNA) where: Base-Base interactions energy: -494.032 where: short stacking energy: -208.201 Base-Backbone interact. energy: 0.655 local terms energy: -231.162060 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: -144.000 (S_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: 169 Temperature: 1.250000 Total energy: -836.027317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.027317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.027317 (E_RNA) where: Base-Base interactions energy: -476.212 where: short stacking energy: -190.432 Base-Backbone interact. energy: -2.133 local terms energy: -222.681554 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -799.161379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.161379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.161379 (E_RNA) where: Base-Base interactions energy: -436.058 where: short stacking energy: -172.697 Base-Backbone interact. energy: -1.952 local terms energy: -217.150847 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -46.831 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: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -744.207315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.207315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.407315 (E_RNA) where: Base-Base interactions energy: -408.494 where: short stacking energy: -175.516 Base-Backbone interact. energy: -0.006 local terms energy: -198.907441 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1063.529663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.529663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.529663 (E_RNA) where: Base-Base interactions energy: -635.204 where: short stacking energy: -266.927 Base-Backbone interact. energy: -1.899 local terms energy: -282.426912 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -63.451 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -77.141 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1056.629510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.629510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.429510 (E_RNA) where: Base-Base interactions energy: -623.485 where: short stacking energy: -267.061 Base-Backbone interact. energy: -0.190 local terms energy: -290.754271 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -57.692 flat angles C4'-P-C4' energy: -56.795 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -86.316 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: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -993.762129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.762129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.362129 (E_RNA) where: Base-Base interactions energy: -591.966 where: short stacking energy: -253.944 Base-Backbone interact. energy: -0.458 local terms energy: -260.938469 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -67.446 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: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -983.132796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.132796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.732796 (E_RNA) where: Base-Base interactions energy: -592.458 where: short stacking energy: -242.158 Base-Backbone interact. energy: 0.675 local terms energy: -250.949738 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -65.295 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: 170 Temperature: 1.100000 Total energy: -951.637377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.637377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.437377 (E_RNA) where: Base-Base interactions energy: -555.227 where: short stacking energy: -222.882 Base-Backbone interact. energy: 0.047 local terms energy: -254.257471 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -73.287 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: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -883.711590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.711590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.511590 (E_RNA) where: Base-Base interactions energy: -517.114 where: short stacking energy: -212.226 Base-Backbone interact. energy: 2.350 local terms energy: -226.747628 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -57.691 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -50.891 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: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -887.003136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.003136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.603136 (E_RNA) where: Base-Base interactions energy: -503.961 where: short stacking energy: -222.495 Base-Backbone interact. energy: 0.188 local terms energy: -242.829776 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -64.540 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -864.397004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.397004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.997004 (E_RNA) where: Base-Base interactions energy: -504.430 where: short stacking energy: -203.134 Base-Backbone interact. energy: -1.842 local terms energy: -217.724343 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -58.606 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: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -796.553029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.553029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.953029 (E_RNA) where: Base-Base interactions energy: -458.154 where: short stacking energy: -180.753 Base-Backbone interact. energy: -1.001 local terms energy: -198.798067 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: -138.600 (S_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: 170 Temperature: 1.350000 Total energy: -741.059736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.059736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.859736 (E_RNA) where: Base-Base interactions energy: -402.381 where: short stacking energy: -152.472 Base-Backbone interact. energy: -1.112 local terms energy: -195.367327 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -25.793 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: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1061.190033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.190033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.990033 (E_RNA) where: Base-Base interactions energy: -610.423 where: short stacking energy: -269.063 Base-Backbone interact. energy: -1.390 local terms energy: -307.176796 where: bonds (distance) C4'-P energy: -57.644 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -69.345 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -87.725 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: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1041.843864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.843864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.643864 (E_RNA) where: Base-Base interactions energy: -610.339 where: short stacking energy: -268.323 Base-Backbone interact. energy: -0.805 local terms energy: -288.500204 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -68.204 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -77.666 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -1020.844043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.844043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.644043 (E_RNA) where: Base-Base interactions energy: -603.183 where: short stacking energy: -256.750 Base-Backbone interact. energy: 0.102 local terms energy: -275.563068 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -59.067 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -78.179 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: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -986.701312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.701312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.701312 (E_RNA) where: Base-Base interactions energy: -580.912 where: short stacking energy: -249.013 Base-Backbone interact. energy: -0.987 local terms energy: -260.802249 where: bonds (distance) C4'-P energy: -55.330 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -69.499 Dist. restrs. and SS energy: -144.000 (S_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: 171 Temperature: 1.100000 Total energy: -969.009960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.009960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.609960 (E_RNA) where: Base-Base interactions energy: -569.331 where: short stacking energy: -232.379 Base-Backbone interact. energy: -1.038 local terms energy: -258.240463 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -64.730 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: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -910.057615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.057615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.457615 (E_RNA) where: Base-Base interactions energy: -527.550 where: short stacking energy: -217.575 Base-Backbone interact. energy: -0.289 local terms energy: -243.618563 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -58.089 Dist. restrs. and SS energy: -138.600 (S_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: 171 Temperature: 1.200000 Total energy: -884.161471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.161471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.561471 (E_RNA) where: Base-Base interactions energy: -500.108 where: short stacking energy: -208.135 Base-Backbone interact. energy: -0.153 local terms energy: -245.300116 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -71.570 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: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -819.991466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.991466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.191466 (E_RNA) where: Base-Base interactions energy: -460.850 where: short stacking energy: -185.191 Base-Backbone interact. energy: -1.920 local terms energy: -220.421472 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: -136.800 (S_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: 171 Temperature: 1.300000 Total energy: -830.502701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.502701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.102701 (E_RNA) where: Base-Base interactions energy: -462.418 where: short stacking energy: -189.245 Base-Backbone interact. energy: 2.470 local terms energy: -230.155279 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: -140.400 (S_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: 171 Temperature: 1.350000 Total energy: -737.567094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.567094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.967094 (E_RNA) where: Base-Base interactions energy: -405.803 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.659 local terms energy: -192.505104 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -34.997 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: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1043.943958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.943958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.743958 (E_RNA) where: Base-Base interactions energy: -621.275 where: short stacking energy: -268.021 Base-Backbone interact. energy: -0.739 local terms energy: -279.729513 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -61.882 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -73.280 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: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1029.116785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.116785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.916785 (E_RNA) where: Base-Base interactions energy: -605.962 where: short stacking energy: -259.608 Base-Backbone interact. energy: 0.717 local terms energy: -281.671782 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -41.149 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: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1013.335835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.335835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.935835 (E_RNA) where: Base-Base interactions energy: -590.088 where: short stacking energy: -255.352 Base-Backbone interact. energy: 0.109 local terms energy: -282.956806 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -62.151 flat angles C4'-P-C4' energy: -60.668 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -77.098 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -968.874442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.874442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.874442 (E_RNA) where: Base-Base interactions energy: -572.411 where: short stacking energy: -244.977 Base-Backbone interact. energy: -0.994 local terms energy: -251.470344 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -58.566 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: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -960.368670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.368670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.368670 (E_RNA) where: Base-Base interactions energy: -561.066 where: short stacking energy: -239.598 Base-Backbone interact. energy: 0.073 local terms energy: -255.375735 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -68.861 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: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -867.106229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.106229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.906229 (E_RNA) where: Base-Base interactions energy: -490.742 where: short stacking energy: -216.332 Base-Backbone interact. energy: -0.376 local terms energy: -233.788356 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -53.407 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: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -893.280613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.280613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.880613 (E_RNA) where: Base-Base interactions energy: -533.488 where: short stacking energy: -215.854 Base-Backbone interact. energy: -1.022 local terms energy: -218.370682 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -56.769 Dist. restrs. and SS energy: -140.400 (S_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: 172 Temperature: 1.250000 Total energy: -791.159699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.159699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.559699 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -174.209 Base-Backbone interact. energy: 3.459 local terms energy: -225.283134 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -59.030 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -27.246 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: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -814.932431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.932431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.732431 (E_RNA) where: Base-Base interactions energy: -452.272 where: short stacking energy: -186.734 Base-Backbone interact. energy: -2.113 local terms energy: -218.347404 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -56.930 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: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -756.577517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.577517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.977517 (E_RNA) where: Base-Base interactions energy: -417.459 where: short stacking energy: -168.163 Base-Backbone interact. energy: -1.070 local terms energy: -199.448624 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1051.446733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.446733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.446733 (E_RNA) where: Base-Base interactions energy: -624.557 where: short stacking energy: -261.257 Base-Backbone interact. energy: -0.546 local terms energy: -282.343960 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -64.546 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -78.473 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: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1039.228729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.228729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.228729 (E_RNA) where: Base-Base interactions energy: -629.690 where: short stacking energy: -249.332 Base-Backbone interact. energy: -2.482 local terms energy: -263.057113 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -64.959 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -71.107 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1009.418472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.418472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.218472 (E_RNA) where: Base-Base interactions energy: -603.454 where: short stacking energy: -266.329 Base-Backbone interact. energy: -0.354 local terms energy: -263.411075 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -79.431 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: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -997.822369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.822369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.622369 (E_RNA) where: Base-Base interactions energy: -577.851 where: short stacking energy: -265.111 Base-Backbone interact. energy: -1.166 local terms energy: -276.605807 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -83.491 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: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -939.166579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.166579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.966579 (E_RNA) where: Base-Base interactions energy: -553.982 where: short stacking energy: -223.069 Base-Backbone interact. energy: 0.029 local terms energy: -243.014125 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -59.658 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -62.803 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: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -926.333407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.333407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.933407 (E_RNA) where: Base-Base interactions energy: -527.488 where: short stacking energy: -224.971 Base-Backbone interact. energy: -0.715 local terms energy: -257.730737 where: bonds (distance) C4'-P energy: -58.931 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -61.140 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: 173 Temperature: 1.200000 Total energy: -870.855004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.855004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.455004 (E_RNA) where: Base-Base interactions energy: -483.062 where: short stacking energy: -191.999 Base-Backbone interact. energy: -0.746 local terms energy: -246.647089 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -834.637529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.637529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.237529 (E_RNA) where: Base-Base interactions energy: -456.365 where: short stacking energy: -195.313 Base-Backbone interact. energy: 2.085 local terms energy: -239.957133 where: bonds (distance) C4'-P energy: -60.474 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -51.442 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: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -783.107981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.107981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.707981 (E_RNA) where: Base-Base interactions energy: -445.718 where: short stacking energy: -171.518 Base-Backbone interact. energy: -2.421 local terms energy: -194.568424 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: -140.400 (S_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: -751.646977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.646977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.246977 (E_RNA) where: Base-Base interactions energy: -412.779 where: short stacking energy: -166.073 Base-Backbone interact. energy: 1.450 local terms energy: -208.918574 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1066.674021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.674021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.074021 (E_RNA) where: Base-Base interactions energy: -617.911 where: short stacking energy: -265.559 Base-Backbone interact. energy: -1.586 local terms energy: -308.576985 where: bonds (distance) C4'-P energy: -60.136 bonds (distance) P-C4' energy: -65.224 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -44.612 tors. eta vs tors. theta energy: -76.669 Dist. restrs. and SS energy: -138.600 (S_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: -1042.731028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.731028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.531028 (E_RNA) where: Base-Base interactions energy: -622.229 where: short stacking energy: -253.660 Base-Backbone interact. energy: -1.384 local terms energy: -276.918354 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -70.816 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: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1017.518601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.518601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.318601 (E_RNA) where: Base-Base interactions energy: -602.054 where: short stacking energy: -274.536 Base-Backbone interact. energy: 0.200 local terms energy: -273.464047 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -63.116 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -80.232 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: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1005.461148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.461148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.261148 (E_RNA) where: Base-Base interactions energy: -580.291 where: short stacking energy: -252.560 Base-Backbone interact. energy: -1.849 local terms energy: -281.121422 where: bonds (distance) C4'-P energy: -54.766 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -81.205 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: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -934.821824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.821824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.221824 (E_RNA) where: Base-Base interactions energy: -553.129 where: short stacking energy: -231.311 Base-Backbone interact. energy: 2.104 local terms energy: -245.196556 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -59.822 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -62.214 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -908.263440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.263440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.663440 (E_RNA) where: Base-Base interactions energy: -523.351 where: short stacking energy: -210.618 Base-Backbone interact. energy: -1.255 local terms energy: -245.057394 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -60.515 Dist. restrs. and SS energy: -138.600 (S_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: 174 Temperature: 1.200000 Total energy: -907.336390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.336390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.336390 (E_RNA) where: Base-Base interactions energy: -525.302 where: short stacking energy: -226.178 Base-Backbone interact. energy: -1.559 local terms energy: -236.474926 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -55.928 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -61.634 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -828.131026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.131026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.731026 (E_RNA) where: Base-Base interactions energy: -476.706 where: short stacking energy: -205.341 Base-Backbone interact. energy: -1.166 local terms energy: -209.858911 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -49.206 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: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -825.671063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.671063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.471063 (E_RNA) where: Base-Base interactions energy: -461.460 where: short stacking energy: -183.359 Base-Backbone interact. energy: -0.622 local terms energy: -221.389438 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -48.777 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: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -758.533102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.533102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.333102 (E_RNA) where: Base-Base interactions energy: -422.050 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.830 local terms energy: -193.453451 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/vhl_nu2-3faf9a6e_01 ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1032.798759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.798759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.598759 (E_RNA) where: Base-Base interactions energy: -609.495 where: short stacking energy: -252.563 Base-Backbone interact. energy: -1.471 local terms energy: -279.633378 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -84.344 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: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1075.706792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.706792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.706792 (E_RNA) where: Base-Base interactions energy: -649.281 where: short stacking energy: -295.137 Base-Backbone interact. energy: -0.405 local terms energy: -282.020495 where: bonds (distance) C4'-P energy: -63.923 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -58.419 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -82.318 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: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1032.231406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.231406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.231406 (E_RNA) where: Base-Base interactions energy: -616.219 where: short stacking energy: -246.975 Base-Backbone interact. energy: -1.326 local terms energy: -270.685715 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -71.556 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: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1003.261580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.261580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.261580 (E_RNA) where: Base-Base interactions energy: -570.958 where: short stacking energy: -237.089 Base-Backbone interact. energy: 0.757 local terms energy: -289.060648 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -60.963 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -47.789 tors. eta vs tors. theta energy: -67.423 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -923.156312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.156312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.956312 (E_RNA) where: Base-Base interactions energy: -529.213 where: short stacking energy: -224.594 Base-Backbone interact. energy: 1.013 local terms energy: -252.756898 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -68.420 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: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -936.111445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.111445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.111445 (E_RNA) where: Base-Base interactions energy: -536.918 where: short stacking energy: -221.066 Base-Backbone interact. energy: -0.814 local terms energy: -254.379960 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -60.547 Dist. restrs. and SS energy: -144.000 (S_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: 175 Temperature: 1.200000 Total energy: -883.911717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.911717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.711717 (E_RNA) where: Base-Base interactions energy: -519.773 where: short stacking energy: -217.481 Base-Backbone interact. energy: -0.544 local terms energy: -221.394237 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -64.306 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: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -817.748924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.748924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.148924 (E_RNA) where: Base-Base interactions energy: -454.389 where: short stacking energy: -187.618 Base-Backbone interact. energy: 1.163 local terms energy: -225.922756 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -45.478 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: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -797.531686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.531686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.931686 (E_RNA) where: Base-Base interactions energy: -451.980 where: short stacking energy: -179.842 Base-Backbone interact. energy: 0.736 local terms energy: -207.687017 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: -138.600 (S_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: 175 Temperature: 1.350000 Total energy: -786.557015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.557015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.357015 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.134 local terms energy: -212.531048 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1079.876140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.876140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.876140 (E_RNA) where: Base-Base interactions energy: -658.622 where: short stacking energy: -272.621 Base-Backbone interact. energy: -0.124 local terms energy: -277.130833 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -63.698 flat angles P-C4'-P energy: -36.567 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: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1015.290509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.290509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.890509 (E_RNA) where: Base-Base interactions energy: -591.679 where: short stacking energy: -257.950 Base-Backbone interact. energy: -0.492 local terms energy: -282.719768 where: bonds (distance) C4'-P energy: -53.169 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -60.651 flat angles P-C4'-P energy: -47.007 tors. eta vs tors. theta energy: -72.120 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1024.304815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.304815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.304815 (E_RNA) where: Base-Base interactions energy: -598.135 where: short stacking energy: -242.681 Base-Backbone interact. energy: -0.660 local terms energy: -281.509402 where: bonds (distance) C4'-P energy: -60.248 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -64.076 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -66.066 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: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1005.085539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.085539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.885539 (E_RNA) where: Base-Base interactions energy: -585.534 where: short stacking energy: -250.834 Base-Backbone interact. energy: -0.854 local terms energy: -276.497517 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -70.658 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -967.189708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.189708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.189708 (E_RNA) where: Base-Base interactions energy: -569.757 where: short stacking energy: -232.780 Base-Backbone interact. energy: -0.810 local terms energy: -252.623481 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -66.840 Dist. restrs. and SS energy: -144.000 (S_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: 176 Temperature: 1.150000 Total energy: -894.148028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.148028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.948028 (E_RNA) where: Base-Base interactions energy: -493.130 where: short stacking energy: -215.172 Base-Backbone interact. energy: -1.436 local terms energy: -257.382239 where: bonds (distance) C4'-P energy: -55.596 bonds (distance) P-C4' energy: -58.353 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -58.694 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: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -840.644653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.644653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.444653 (E_RNA) where: Base-Base interactions energy: -481.033 where: short stacking energy: -198.565 Base-Backbone interact. energy: 0.986 local terms energy: -218.397631 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -51.257 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: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -853.685912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.685912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.885912 (E_RNA) where: Base-Base interactions energy: -494.272 where: short stacking energy: -212.135 Base-Backbone interact. energy: -0.246 local terms energy: -222.367936 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -814.926749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.926749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.126749 (E_RNA) where: Base-Base interactions energy: -483.730 where: short stacking energy: -191.513 Base-Backbone interact. energy: -1.550 local terms energy: -192.846862 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: -136.800 (S_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: 176 Temperature: 1.350000 Total energy: -790.901128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.901128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.901128 (E_RNA) where: Base-Base interactions energy: -460.976 where: short stacking energy: -176.890 Base-Backbone interact. energy: 4.601 local terms energy: -199.525549 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1080.547829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.547829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.347829 (E_RNA) where: Base-Base interactions energy: -644.606 where: short stacking energy: -268.855 Base-Backbone interact. energy: -2.169 local terms energy: -291.573114 where: bonds (distance) C4'-P energy: -62.145 bonds (distance) P-C4' energy: -53.012 flat angles C4'-P-C4' energy: -61.971 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -82.535 Dist. restrs. and SS energy: -142.200 (S_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: 177 Temperature: 0.950000 Total energy: -1038.158960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.158960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.758960 (E_RNA) where: Base-Base interactions energy: -616.269 where: short stacking energy: -252.495 Base-Backbone interact. energy: -1.813 local terms energy: -279.676608 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -62.675 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -69.907 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: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -976.497876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.497876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.097876 (E_RNA) where: Base-Base interactions energy: -573.737 where: short stacking energy: -240.821 Base-Backbone interact. energy: 0.298 local terms energy: -262.658947 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -70.773 Dist. restrs. and SS energy: -140.400 (S_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: 177 Temperature: 1.050000 Total energy: -1006.851488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.851488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.651488 (E_RNA) where: Base-Base interactions energy: -587.424 where: short stacking energy: -258.328 Base-Backbone interact. energy: -1.172 local terms energy: -276.056278 where: bonds (distance) C4'-P energy: -55.797 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -76.089 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: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -943.720146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.720146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.520146 (E_RNA) where: Base-Base interactions energy: -548.533 where: short stacking energy: -210.869 Base-Backbone interact. energy: -1.045 local terms energy: -251.941365 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -60.260 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: 177 Temperature: 1.150000 Total energy: -931.070197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.070197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.670197 (E_RNA) where: Base-Base interactions energy: -531.207 where: short stacking energy: -228.699 Base-Backbone interact. energy: -0.039 local terms energy: -259.423856 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -65.935 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: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -875.662838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.662838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.662838 (E_RNA) where: Base-Base interactions energy: -499.434 where: short stacking energy: -213.842 Base-Backbone interact. energy: -0.180 local terms energy: -232.049074 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -56.586 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: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -809.430440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.430440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.430440 (E_RNA) where: Base-Base interactions energy: -465.089 where: short stacking energy: -182.548 Base-Backbone interact. energy: -1.615 local terms energy: -198.726160 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -830.075878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.075878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.875878 (E_RNA) where: Base-Base interactions energy: -459.519 where: short stacking energy: -172.411 Base-Backbone interact. energy: -1.334 local terms energy: -227.023353 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -50.260 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: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -809.844333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.844333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.644333 (E_RNA) where: Base-Base interactions energy: -460.289 where: short stacking energy: -189.134 Base-Backbone interact. energy: -1.474 local terms energy: -214.881469 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -62.238 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1065.276004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.276004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.876004 (E_RNA) where: Base-Base interactions energy: -635.024 where: short stacking energy: -255.488 Base-Backbone interact. energy: -0.516 local terms energy: -289.335854 where: bonds (distance) C4'-P energy: -58.189 bonds (distance) P-C4' energy: -59.415 flat angles C4'-P-C4' energy: -60.551 flat angles P-C4'-P energy: -39.485 tors. eta vs tors. theta energy: -71.695 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -1065.870228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.870228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.870228 (E_RNA) where: Base-Base interactions energy: -646.629 where: short stacking energy: -271.501 Base-Backbone interact. energy: -1.711 local terms energy: -273.530743 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -62.091 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -84.646 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1042.498794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.498794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.098794 (E_RNA) where: Base-Base interactions energy: -614.453 where: short stacking energy: -255.444 Base-Backbone interact. energy: -0.252 local terms energy: -287.393936 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -61.521 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -79.810 Dist. restrs. and SS energy: -140.400 (S_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: 178 Temperature: 1.050000 Total energy: -964.138828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.138828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.938828 (E_RNA) where: Base-Base interactions energy: -563.768 where: short stacking energy: -234.015 Base-Backbone interact. energy: -0.644 local terms energy: -257.527031 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -62.237 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -60.338 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: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -906.602352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.602352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.202352 (E_RNA) where: Base-Base interactions energy: -505.205 where: short stacking energy: -209.943 Base-Backbone interact. energy: -0.017 local terms energy: -260.980216 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -55.375 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -61.503 Dist. restrs. and SS energy: -140.400 (S_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: 178 Temperature: 1.150000 Total energy: -884.033007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.033007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.633007 (E_RNA) where: Base-Base interactions energy: -511.127 where: short stacking energy: -198.690 Base-Backbone interact. energy: -0.915 local terms energy: -231.590596 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -51.486 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: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -847.905465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.905465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.105465 (E_RNA) where: Base-Base interactions energy: -478.118 where: short stacking energy: -211.772 Base-Backbone interact. energy: -0.037 local terms energy: -232.950634 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -58.136 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -805.422322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.422322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.222322 (E_RNA) where: Base-Base interactions energy: -437.162 where: short stacking energy: -185.829 Base-Backbone interact. energy: -0.967 local terms energy: -225.093947 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -46.141 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: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -841.115799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.115799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.715799 (E_RNA) where: Base-Base interactions energy: -486.854 where: short stacking energy: -198.156 Base-Backbone interact. energy: 0.868 local terms energy: -214.729847 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -54.434 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -809.499442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.499442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.899442 (E_RNA) where: Base-Base interactions energy: -453.130 where: short stacking energy: -191.865 Base-Backbone interact. energy: 2.235 local terms energy: -220.003688 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -57.166 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -1069.628918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.628918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.428918 (E_RNA) where: Base-Base interactions energy: -635.554 where: short stacking energy: -270.736 Base-Backbone interact. energy: 0.005 local terms energy: -291.879825 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -62.792 flat angles P-C4'-P energy: -46.377 tors. eta vs tors. theta energy: -70.413 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -1058.327293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.327293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.127293 (E_RNA) where: Base-Base interactions energy: -623.256 where: short stacking energy: -266.091 Base-Backbone interact. energy: -1.363 local terms energy: -291.508277 where: bonds (distance) C4'-P energy: -60.334 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -56.785 flat angles P-C4'-P energy: -48.353 tors. eta vs tors. theta energy: -72.849 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: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1024.513086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.513086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.713086 (E_RNA) where: Base-Base interactions energy: -602.943 where: short stacking energy: -278.853 Base-Backbone interact. energy: -1.531 local terms energy: -283.239105 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -65.582 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -82.523 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -945.397097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.397097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.997097 (E_RNA) where: Base-Base interactions energy: -532.870 where: short stacking energy: -232.061 Base-Backbone interact. energy: -1.337 local terms energy: -270.789241 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -68.803 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: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -955.637428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.637428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.637428 (E_RNA) where: Base-Base interactions energy: -563.260 where: short stacking energy: -226.613 Base-Backbone interact. energy: -0.166 local terms energy: -248.211097 where: bonds (distance) C4'-P energy: -55.989 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -67.520 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: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -900.355439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.355439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.955439 (E_RNA) where: Base-Base interactions energy: -526.023 where: short stacking energy: -212.231 Base-Backbone interact. energy: -0.061 local terms energy: -233.870794 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -60.567 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: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -854.605628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.605628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.405628 (E_RNA) where: Base-Base interactions energy: -481.718 where: short stacking energy: -201.758 Base-Backbone interact. energy: 0.459 local terms energy: -231.146489 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -57.905 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: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -798.011430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.011430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.011430 (E_RNA) where: Base-Base interactions energy: -436.337 where: short stacking energy: -179.254 Base-Backbone interact. energy: -0.554 local terms energy: -217.120844 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -40.803 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: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -815.896244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.896244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.296244 (E_RNA) where: Base-Base interactions energy: -461.981 where: short stacking energy: -177.372 Base-Backbone interact. energy: 1.430 local terms energy: -216.745219 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -44.472 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: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -782.844744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.844744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.244744 (E_RNA) where: Base-Base interactions energy: -441.341 where: short stacking energy: -173.843 Base-Backbone interact. energy: 0.412 local terms energy: -203.315948 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1053.029778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.029778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.829778 (E_RNA) where: Base-Base interactions energy: -625.198 where: short stacking energy: -259.799 Base-Backbone interact. energy: -1.758 local terms energy: -283.873516 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -61.963 flat angles C4'-P-C4' energy: -61.420 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -72.366 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: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1039.027863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.027863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.027863 (E_RNA) where: Base-Base interactions energy: -622.097 where: short stacking energy: -260.334 Base-Backbone interact. energy: -1.320 local terms energy: -271.610774 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -61.055 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -72.096 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: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1023.218288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.218288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.618288 (E_RNA) where: Base-Base interactions energy: -607.726 where: short stacking energy: -246.041 Base-Backbone interact. energy: 1.119 local terms energy: -278.011510 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -62.015 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -72.601 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: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -964.798793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.798793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.598793 (E_RNA) where: Base-Base interactions energy: -559.750 where: short stacking energy: -246.999 Base-Backbone interact. energy: -1.625 local terms energy: -261.224279 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -59.515 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -73.886 Dist. restrs. and SS energy: -142.200 (S_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: 180 Temperature: 1.100000 Total energy: -967.523488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.523488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.723488 (E_RNA) where: Base-Base interactions energy: -576.416 where: short stacking energy: -237.560 Base-Backbone interact. energy: 1.655 local terms energy: -255.961789 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -65.061 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -902.719020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.719020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.519020 (E_RNA) where: Base-Base interactions energy: -532.003 where: short stacking energy: -215.342 Base-Backbone interact. energy: -0.597 local terms energy: -227.918706 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -57.574 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: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -797.329481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.329481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.729481 (E_RNA) where: Base-Base interactions energy: -433.048 where: short stacking energy: -176.496 Base-Backbone interact. energy: 0.444 local terms energy: -226.125848 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -824.552695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.552695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.152695 (E_RNA) where: Base-Base interactions energy: -476.221 where: short stacking energy: -186.860 Base-Backbone interact. energy: 2.737 local terms energy: -210.668131 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -829.193036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.193036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.993036 (E_RNA) where: Base-Base interactions energy: -468.976 where: short stacking energy: -198.336 Base-Backbone interact. energy: 0.073 local terms energy: -218.090463 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -60.783 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: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -795.599477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.599477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.199477 (E_RNA) where: Base-Base interactions energy: -438.057 where: short stacking energy: -182.082 Base-Backbone interact. energy: -0.772 local terms energy: -216.370720 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -47.246 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: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1059.562221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.562221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.162221 (E_RNA) where: Base-Base interactions energy: -637.532 where: short stacking energy: -271.937 Base-Backbone interact. energy: -0.554 local terms energy: -281.076218 where: bonds (distance) C4'-P energy: -59.106 bonds (distance) P-C4' energy: -53.323 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -76.758 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1037.614849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.614849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.414849 (E_RNA) where: Base-Base interactions energy: -612.072 where: short stacking energy: -261.817 Base-Backbone interact. energy: -0.019 local terms energy: -283.323617 where: bonds (distance) C4'-P energy: -57.212 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -61.367 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -79.583 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: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1018.641288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.641288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.641288 (E_RNA) where: Base-Base interactions energy: -590.331 where: short stacking energy: -268.871 Base-Backbone interact. energy: 1.474 local terms energy: -285.783853 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -59.190 flat angles C4'-P-C4' energy: -62.277 flat angles P-C4'-P energy: -45.120 tors. eta vs tors. theta energy: -77.133 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: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -968.310966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.310966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.110966 (E_RNA) where: Base-Base interactions energy: -562.868 where: short stacking energy: -241.643 Base-Backbone interact. energy: 1.280 local terms energy: -264.523118 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -77.807 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: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -940.533111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.533111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.333111 (E_RNA) where: Base-Base interactions energy: -552.723 where: short stacking energy: -231.116 Base-Backbone interact. energy: 1.095 local terms energy: -246.704996 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -64.920 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: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -894.531162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.531162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.531162 (E_RNA) where: Base-Base interactions energy: -506.881 where: short stacking energy: -213.401 Base-Backbone interact. energy: -0.525 local terms energy: -243.124507 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -54.044 Dist. restrs. and SS energy: -144.000 (S_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: 181 Temperature: 1.200000 Total energy: -833.789604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.789604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.789604 (E_RNA) where: Base-Base interactions energy: -464.935 where: short stacking energy: -199.244 Base-Backbone interact. energy: -0.321 local terms energy: -224.533956 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -45.560 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: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -841.592315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.592315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.192315 (E_RNA) where: Base-Base interactions energy: -487.547 where: short stacking energy: -196.831 Base-Backbone interact. energy: 0.977 local terms energy: -214.622291 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -53.540 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -794.591940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.591940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.391940 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -178.686 Base-Backbone interact. energy: 5.016 local terms energy: -215.292738 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -39.173 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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -757.852869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.852869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.652869 (E_RNA) where: Base-Base interactions energy: -432.359 where: short stacking energy: -171.596 Base-Backbone interact. energy: 0.846 local terms energy: -184.139825 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -1059.517884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.517884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.317884 (E_RNA) where: Base-Base interactions energy: -627.925 where: short stacking energy: -264.123 Base-Backbone interact. energy: -1.815 local terms energy: -287.577985 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -82.369 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: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1044.204202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.204202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.204202 (E_RNA) where: Base-Base interactions energy: -633.336 where: short stacking energy: -257.639 Base-Backbone interact. energy: -0.453 local terms energy: -266.415482 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -61.059 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -67.489 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: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1006.189975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.189975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.589975 (E_RNA) where: Base-Base interactions energy: -590.361 where: short stacking energy: -234.016 Base-Backbone interact. energy: -1.196 local terms energy: -276.033728 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -59.392 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -78.654 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: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -958.139293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.139293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.539293 (E_RNA) where: Base-Base interactions energy: -555.033 where: short stacking energy: -238.842 Base-Backbone interact. energy: 0.271 local terms energy: -264.776965 where: bonds (distance) C4'-P energy: -56.302 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -66.362 Dist. restrs. and SS energy: -138.600 (S_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: -934.313333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.313333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.313333 (E_RNA) where: Base-Base interactions energy: -546.810 where: short stacking energy: -239.364 Base-Backbone interact. energy: -0.183 local terms energy: -243.320245 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -68.096 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: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -903.607861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.607861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.407861 (E_RNA) where: Base-Base interactions energy: -520.569 where: short stacking energy: -213.726 Base-Backbone interact. energy: -1.573 local terms energy: -239.266143 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -60.538 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: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -822.935590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.935590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.735590 (E_RNA) where: Base-Base interactions energy: -459.866 where: short stacking energy: -196.727 Base-Backbone interact. energy: 0.083 local terms energy: -220.952248 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -46.202 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: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -817.757890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.757890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.557890 (E_RNA) where: Base-Base interactions energy: -457.079 where: short stacking energy: -179.679 Base-Backbone interact. energy: -0.117 local terms energy: -218.361418 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -49.870 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: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -778.516546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.516546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.916546 (E_RNA) where: Base-Base interactions energy: -431.766 where: short stacking energy: -174.534 Base-Backbone interact. energy: 1.322 local terms energy: -209.472442 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -775.746809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.746809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.746809 (E_RNA) where: Base-Base interactions energy: -438.829 where: short stacking energy: -175.900 Base-Backbone interact. energy: 0.137 local terms energy: -202.054597 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1065.229597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.229597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.029597 (E_RNA) where: Base-Base interactions energy: -637.840 where: short stacking energy: -258.907 Base-Backbone interact. energy: -0.101 local terms energy: -285.089228 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -61.812 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -80.483 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: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1034.705153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.705153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.505153 (E_RNA) where: Base-Base interactions energy: -628.284 where: short stacking energy: -251.486 Base-Backbone interact. energy: -0.267 local terms energy: -263.953878 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -72.682 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1013.447782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.447782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.247782 (E_RNA) where: Base-Base interactions energy: -602.600 where: short stacking energy: -257.777 Base-Backbone interact. energy: -0.313 local terms energy: -268.334269 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -61.532 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -81.547 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: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -982.904839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.904839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.304839 (E_RNA) where: Base-Base interactions energy: -573.228 where: short stacking energy: -246.701 Base-Backbone interact. energy: -0.997 local terms energy: -270.079840 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -54.383 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -76.378 Dist. restrs. and SS energy: -138.600 (S_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: -925.934686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.934686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.734686 (E_RNA) where: Base-Base interactions energy: -535.442 where: short stacking energy: -219.404 Base-Backbone interact. energy: 3.645 local terms energy: -251.938248 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -63.491 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: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -912.713221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.713221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.513221 (E_RNA) where: Base-Base interactions energy: -519.461 where: short stacking energy: -208.115 Base-Backbone interact. energy: -1.232 local terms energy: -249.820901 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -40.603 tors. eta vs tors. theta energy: -52.891 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: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -805.491391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.491391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.891391 (E_RNA) where: Base-Base interactions energy: -438.141 where: short stacking energy: -185.756 Base-Backbone interact. energy: -1.696 local terms energy: -227.053934 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: -138.600 (S_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: 183 Temperature: 1.250000 Total energy: -841.374703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.374703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.574703 (E_RNA) where: Base-Base interactions energy: -467.260 where: short stacking energy: -197.523 Base-Backbone interact. energy: -0.895 local terms energy: -236.419298 where: bonds (distance) C4'-P energy: -54.754 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -804.069766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.069766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.469766 (E_RNA) where: Base-Base interactions energy: -448.289 where: short stacking energy: -195.658 Base-Backbone interact. energy: 1.842 local terms energy: -219.022172 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -754.994541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.994541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.794541 (E_RNA) where: Base-Base interactions energy: -412.637 where: short stacking energy: -165.448 Base-Backbone interact. energy: -1.894 local terms energy: -207.263136 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -41.490 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: 184 Temperature: 0.900000 Total energy: -1064.427509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.427509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.227509 (E_RNA) where: Base-Base interactions energy: -642.676 where: short stacking energy: -268.179 Base-Backbone interact. energy: -0.317 local terms energy: -279.234195 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -58.039 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -78.141 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: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1055.966224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.966224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.966224 (E_RNA) where: Base-Base interactions energy: -624.279 where: short stacking energy: -273.510 Base-Backbone interact. energy: -0.118 local terms energy: -287.568488 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -54.271 flat angles C4'-P-C4' energy: -62.795 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -86.815 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: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1002.039302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.039302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.639302 (E_RNA) where: Base-Base interactions energy: -577.865 where: short stacking energy: -260.918 Base-Backbone interact. energy: -1.181 local terms energy: -282.593010 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -82.496 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: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -999.171071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.171071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.171071 (E_RNA) where: Base-Base interactions energy: -597.627 where: short stacking energy: -246.710 Base-Backbone interact. energy: 1.586 local terms energy: -259.129446 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -65.612 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: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -904.095203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.095203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.695203 (E_RNA) where: Base-Base interactions energy: -513.723 where: short stacking energy: -223.199 Base-Backbone interact. energy: -0.305 local terms energy: -249.666552 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -68.973 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -898.071299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.071299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.871299 (E_RNA) where: Base-Base interactions energy: -526.817 where: short stacking energy: -213.818 Base-Backbone interact. energy: 0.897 local terms energy: -229.950971 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -57.662 Dist. restrs. and SS energy: -142.200 (S_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: 184 Temperature: 1.200000 Total energy: -826.769537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.769537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.769537 (E_RNA) where: Base-Base interactions energy: -474.699 where: short stacking energy: -186.727 Base-Backbone interact. energy: 2.977 local terms energy: -211.047613 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -41.239 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: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -825.772891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.772891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.172891 (E_RNA) where: Base-Base interactions energy: -459.115 where: short stacking energy: -205.829 Base-Backbone interact. energy: -0.334 local terms energy: -227.723987 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -59.156 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -773.577956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.577956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.977956 (E_RNA) where: Base-Base interactions energy: -429.746 where: short stacking energy: -164.303 Base-Backbone interact. energy: 0.014 local terms energy: -205.245688 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: -138.600 (S_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: 184 Temperature: 1.350000 Total energy: -783.320701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.320701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.120701 (E_RNA) where: Base-Base interactions energy: -435.605 where: short stacking energy: -163.523 Base-Backbone interact. energy: 2.047 local terms energy: -207.562578 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1052.285342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.285342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.285342 (E_RNA) where: Base-Base interactions energy: -630.958 where: short stacking energy: -254.832 Base-Backbone interact. energy: -0.526 local terms energy: -276.801514 where: bonds (distance) C4'-P energy: -55.481 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -59.583 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -69.329 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1054.588855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.588855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.188855 (E_RNA) where: Base-Base interactions energy: -619.213 where: short stacking energy: -268.250 Base-Backbone interact. energy: -2.013 local terms energy: -292.962426 where: bonds (distance) C4'-P energy: -57.020 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -58.268 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -82.798 Dist. restrs. and SS energy: -140.400 (S_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: 185 Temperature: 1.000000 Total energy: -1015.880318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.880318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.280318 (E_RNA) where: Base-Base interactions energy: -603.986 where: short stacking energy: -257.135 Base-Backbone interact. energy: 0.106 local terms energy: -273.400453 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -75.641 Dist. restrs. and SS energy: -138.600 (S_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: 185 Temperature: 1.050000 Total energy: -969.463256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.463256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.463256 (E_RNA) where: Base-Base interactions energy: -570.523 where: short stacking energy: -224.372 Base-Backbone interact. energy: -1.536 local terms energy: -253.404465 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -69.854 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: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -935.945505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.945505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.745505 (E_RNA) where: Base-Base interactions energy: -543.796 where: short stacking energy: -230.861 Base-Backbone interact. energy: -0.261 local terms energy: -249.687973 where: bonds (distance) C4'-P energy: -56.303 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -62.869 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: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -902.092259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.092259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.092259 (E_RNA) where: Base-Base interactions energy: -493.505 where: short stacking energy: -196.479 Base-Backbone interact. energy: 0.255 local terms energy: -264.843010 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -58.443 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: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -828.986028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.986028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.186028 (E_RNA) where: Base-Base interactions energy: -466.434 where: short stacking energy: -191.218 Base-Backbone interact. energy: -1.192 local terms energy: -224.560464 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -56.491 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -48.616 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: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -795.447404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.447404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.447404 (E_RNA) where: Base-Base interactions energy: -457.090 where: short stacking energy: -191.344 Base-Backbone interact. energy: 1.951 local terms energy: -196.309298 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -837.757365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.757365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.957365 (E_RNA) where: Base-Base interactions energy: -476.630 where: short stacking energy: -190.798 Base-Backbone interact. energy: -1.191 local terms energy: -223.136281 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -732.307382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.307382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.907382 (E_RNA) where: Base-Base interactions energy: -399.226 where: short stacking energy: -145.197 Base-Backbone interact. energy: -0.538 local terms energy: -192.143914 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1065.345590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.345590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.345590 (E_RNA) where: Base-Base interactions energy: -635.695 where: short stacking energy: -261.032 Base-Backbone interact. energy: -1.456 local terms energy: -284.194658 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -50.678 tors. eta vs tors. theta energy: -74.729 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1053.109623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.109623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.709623 (E_RNA) where: Base-Base interactions energy: -626.825 where: short stacking energy: -266.521 Base-Backbone interact. energy: -0.726 local terms energy: -285.158819 where: bonds (distance) C4'-P energy: -52.218 bonds (distance) P-C4' energy: -58.058 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -78.130 Dist. restrs. and SS energy: -140.400 (S_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: 186 Temperature: 1.000000 Total energy: -1009.625763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.625763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.625763 (E_RNA) where: Base-Base interactions energy: -579.962 where: short stacking energy: -251.000 Base-Backbone interact. energy: -0.572 local terms energy: -285.091781 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -61.845 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -74.164 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: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -939.433174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.433174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.433174 (E_RNA) where: Base-Base interactions energy: -545.616 where: short stacking energy: -226.432 Base-Backbone interact. energy: -0.634 local terms energy: -249.182974 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -65.052 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: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -932.884620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.884620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.684620 (E_RNA) where: Base-Base interactions energy: -549.474 where: short stacking energy: -230.420 Base-Backbone interact. energy: 5.232 local terms energy: -246.443128 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -66.895 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: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -922.989732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.989732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.989732 (E_RNA) where: Base-Base interactions energy: -538.937 where: short stacking energy: -235.027 Base-Backbone interact. energy: -0.930 local terms energy: -248.122299 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -59.939 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -65.472 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -854.859055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.859055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.459055 (E_RNA) where: Base-Base interactions energy: -473.782 where: short stacking energy: -185.593 Base-Backbone interact. energy: -1.128 local terms energy: -239.548978 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -52.653 Dist. restrs. and SS energy: -140.400 (S_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: 186 Temperature: 1.250000 Total energy: -821.572805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.572805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.572805 (E_RNA) where: Base-Base interactions energy: -454.204 where: short stacking energy: -192.210 Base-Backbone interact. energy: -0.120 local terms energy: -223.249497 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -59.896 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: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -833.324934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.324934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.924934 (E_RNA) where: Base-Base interactions energy: -457.272 where: short stacking energy: -185.079 Base-Backbone interact. energy: 1.635 local terms energy: -237.288496 where: bonds (distance) C4'-P energy: -55.693 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -43.736 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: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -721.428896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.428896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.228896 (E_RNA) where: Base-Base interactions energy: -389.633 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.271 local terms energy: -189.324252 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -33.214 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: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1076.510325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.510325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.310325 (E_RNA) where: Base-Base interactions energy: -646.915 where: short stacking energy: -274.470 Base-Backbone interact. energy: 0.634 local terms energy: -288.029314 where: bonds (distance) C4'-P energy: -60.656 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -60.651 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -69.457 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1054.025731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.025731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.825731 (E_RNA) where: Base-Base interactions energy: -623.879 where: short stacking energy: -280.641 Base-Backbone interact. energy: -0.868 local terms energy: -287.079500 where: bonds (distance) C4'-P energy: -55.037 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -65.251 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -79.403 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: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -985.210433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.210433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.010433 (E_RNA) where: Base-Base interactions energy: -579.965 where: short stacking energy: -234.834 Base-Backbone interact. energy: -0.673 local terms energy: -262.373204 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -67.405 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -993.900703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.900703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.900703 (E_RNA) where: Base-Base interactions energy: -582.089 where: short stacking energy: -247.702 Base-Backbone interact. energy: 2.362 local terms energy: -270.173466 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -78.144 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: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -945.168105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.168105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.968105 (E_RNA) where: Base-Base interactions energy: -560.039 where: short stacking energy: -226.385 Base-Backbone interact. energy: -0.581 local terms energy: -242.348071 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -58.316 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: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -911.424277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.424277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.424277 (E_RNA) where: Base-Base interactions energy: -537.810 where: short stacking energy: -223.197 Base-Backbone interact. energy: -0.846 local terms energy: -228.768161 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -66.877 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: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -837.978945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.978945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.578945 (E_RNA) where: Base-Base interactions energy: -473.094 where: short stacking energy: -201.380 Base-Backbone interact. energy: 0.488 local terms energy: -224.972599 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -58.124 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -802.972911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.972911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.772911 (E_RNA) where: Base-Base interactions energy: -447.246 where: short stacking energy: -175.254 Base-Backbone interact. energy: -1.332 local terms energy: -212.194826 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -45.397 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: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -797.138590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.138590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.938590 (E_RNA) where: Base-Base interactions energy: -454.562 where: short stacking energy: -174.825 Base-Backbone interact. energy: -1.084 local terms energy: -199.292781 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -761.198416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.198416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.998416 (E_RNA) where: Base-Base interactions energy: -416.249 where: short stacking energy: -160.856 Base-Backbone interact. energy: 1.857 local terms energy: -204.607187 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -38.121 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: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1069.509584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.509584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.509584 (E_RNA) where: Base-Base interactions energy: -630.499 where: short stacking energy: -256.245 Base-Backbone interact. energy: -0.747 local terms energy: -294.264054 where: bonds (distance) C4'-P energy: -58.603 bonds (distance) P-C4' energy: -58.234 flat angles C4'-P-C4' energy: -59.315 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -77.664 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: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1031.136449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.136449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.736449 (E_RNA) where: Base-Base interactions energy: -616.551 where: short stacking energy: -263.957 Base-Backbone interact. energy: -0.587 local terms energy: -273.598581 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -77.244 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: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1008.857495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.857495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.257495 (E_RNA) where: Base-Base interactions energy: -595.891 where: short stacking energy: -263.017 Base-Backbone interact. energy: -1.612 local terms energy: -272.754061 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -61.052 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -76.310 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: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -967.962437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.962437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.962437 (E_RNA) where: Base-Base interactions energy: -560.542 where: short stacking energy: -227.670 Base-Backbone interact. energy: -0.406 local terms energy: -263.014102 where: bonds (distance) C4'-P energy: -52.788 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -75.499 Dist. restrs. and SS energy: -144.000 (S_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: 188 Temperature: 1.100000 Total energy: -950.235555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.235555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.035555 (E_RNA) where: Base-Base interactions energy: -557.539 where: short stacking energy: -234.161 Base-Backbone interact. energy: -0.830 local terms energy: -249.666992 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -59.657 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -57.579 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: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -925.695777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.695777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.495777 (E_RNA) where: Base-Base interactions energy: -531.494 where: short stacking energy: -214.656 Base-Backbone interact. energy: 1.108 local terms energy: -253.109870 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -61.929 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: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -832.787909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.787909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.387909 (E_RNA) where: Base-Base interactions energy: -482.606 where: short stacking energy: -202.239 Base-Backbone interact. energy: -0.517 local terms energy: -209.264617 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -42.067 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -814.772168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.772168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.572168 (E_RNA) where: Base-Base interactions energy: -463.359 where: short stacking energy: -176.922 Base-Backbone interact. energy: -1.349 local terms energy: -207.864653 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -803.857104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.857104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.857104 (E_RNA) where: Base-Base interactions energy: -433.410 where: short stacking energy: -167.972 Base-Backbone interact. energy: -1.195 local terms energy: -225.251996 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -770.160836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.160836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.960836 (E_RNA) where: Base-Base interactions energy: -414.278 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.239 local terms energy: -213.444249 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -44.684 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: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1064.600861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.600861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.600861 (E_RNA) where: Base-Base interactions energy: -631.109 where: short stacking energy: -267.947 Base-Backbone interact. energy: -0.256 local terms energy: -289.236791 where: bonds (distance) C4'-P energy: -52.946 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -66.760 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -77.394 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: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1050.629676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.629676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.429676 (E_RNA) where: Base-Base interactions energy: -620.319 where: short stacking energy: -268.790 Base-Backbone interact. energy: -0.770 local terms energy: -287.340497 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -69.395 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -80.747 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: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1007.480540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.480540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.880540 (E_RNA) where: Base-Base interactions energy: -591.829 where: short stacking energy: -246.019 Base-Backbone interact. energy: -2.023 local terms energy: -275.027856 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -57.715 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -77.133 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -989.310777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.310777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.710777 (E_RNA) where: Base-Base interactions energy: -583.357 where: short stacking energy: -240.910 Base-Backbone interact. energy: 2.332 local terms energy: -269.685663 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -60.477 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -70.516 Dist. restrs. and SS energy: -138.600 (S_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: 189 Temperature: 1.100000 Total energy: -960.224060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.224060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.224060 (E_RNA) where: Base-Base interactions energy: -567.826 where: short stacking energy: -236.104 Base-Backbone interact. energy: -0.210 local terms energy: -248.187936 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -64.639 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: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -941.253678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.253678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.853678 (E_RNA) where: Base-Base interactions energy: -531.194 where: short stacking energy: -195.867 Base-Backbone interact. energy: -0.079 local terms energy: -269.581226 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -47.756 tors. eta vs tors. theta energy: -59.819 Dist. restrs. and SS energy: -140.400 (S_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: 189 Temperature: 1.200000 Total energy: -848.795422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.795422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.595422 (E_RNA) where: Base-Base interactions energy: -462.918 where: short stacking energy: -207.144 Base-Backbone interact. energy: -0.534 local terms energy: -243.142765 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -54.711 Dist. restrs. and SS energy: -142.200 (S_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: 189 Temperature: 1.250000 Total energy: -839.972919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.972919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.372919 (E_RNA) where: Base-Base interactions energy: -485.384 where: short stacking energy: -193.577 Base-Backbone interact. energy: -0.411 local terms energy: -215.578048 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -47.690 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: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -805.739202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.739202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.339202 (E_RNA) where: Base-Base interactions energy: -455.298 where: short stacking energy: -183.834 Base-Backbone interact. energy: 1.483 local terms energy: -211.523477 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -44.624 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: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -746.967976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.967976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.567976 (E_RNA) where: Base-Base interactions energy: -408.288 where: short stacking energy: -154.564 Base-Backbone interact. energy: 1.005 local terms energy: -199.284804 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -1065.815228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.815228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.815228 (E_RNA) where: Base-Base interactions energy: -635.064 where: short stacking energy: -269.582 Base-Backbone interact. energy: -0.652 local terms energy: -286.098422 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -61.964 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -78.290 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: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1040.030110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.030110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.030110 (E_RNA) where: Base-Base interactions energy: -614.510 where: short stacking energy: -259.752 Base-Backbone interact. energy: -0.540 local terms energy: -280.980448 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -58.960 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -76.905 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: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -988.453087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.453087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.453087 (E_RNA) where: Base-Base interactions energy: -573.016 where: short stacking energy: -228.557 Base-Backbone interact. energy: -1.952 local terms energy: -269.484443 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -71.970 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1008.818036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.818036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.818036 (E_RNA) where: Base-Base interactions energy: -599.352 where: short stacking energy: -248.692 Base-Backbone interact. energy: 1.089 local terms energy: -266.555224 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -56.050 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -76.575 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -945.195561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.195561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.395561 (E_RNA) where: Base-Base interactions energy: -551.293 where: short stacking energy: -240.483 Base-Backbone interact. energy: 0.769 local terms energy: -257.871363 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -70.602 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -924.944772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.944772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.544772 (E_RNA) where: Base-Base interactions energy: -538.141 where: short stacking energy: -235.970 Base-Backbone interact. energy: -1.072 local terms energy: -245.332143 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -66.052 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: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -832.988190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.988190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.388190 (E_RNA) where: Base-Base interactions energy: -458.570 where: short stacking energy: -188.133 Base-Backbone interact. energy: 1.441 local terms energy: -237.258634 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -55.358 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -51.521 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: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -794.869240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.869240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.469240 (E_RNA) where: Base-Base interactions energy: -432.412 where: short stacking energy: -174.746 Base-Backbone interact. energy: -1.919 local terms energy: -220.138226 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -48.966 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: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -753.058018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.058018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.858018 (E_RNA) where: Base-Base interactions energy: -431.109 where: short stacking energy: -154.830 Base-Backbone interact. energy: 2.357 local terms energy: -182.106261 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -30.436 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: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -777.176216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.176216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.976216 (E_RNA) where: Base-Base interactions energy: -441.407 where: short stacking energy: -186.327 Base-Backbone interact. energy: -0.752 local terms energy: -201.817173 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -46.271 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: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1062.916763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.916763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.516763 (E_RNA) where: Base-Base interactions energy: -625.152 where: short stacking energy: -275.141 Base-Backbone interact. energy: -1.964 local terms energy: -295.400478 where: bonds (distance) C4'-P energy: -56.858 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -63.585 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -83.884 Dist. restrs. and SS energy: -140.400 (S_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: 191 Temperature: 0.950000 Total energy: -1046.745419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.745419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.345419 (E_RNA) where: Base-Base interactions energy: -626.999 where: short stacking energy: -272.394 Base-Backbone interact. energy: -0.993 local terms energy: -278.353246 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -78.501 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: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -987.615385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.615385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.615385 (E_RNA) where: Base-Base interactions energy: -581.969 where: short stacking energy: -242.338 Base-Backbone interact. energy: -0.751 local terms energy: -260.895212 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -65.313 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: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -961.772946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.772946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.572946 (E_RNA) where: Base-Base interactions energy: -552.771 where: short stacking energy: -232.926 Base-Backbone interact. energy: 1.519 local terms energy: -268.320434 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -61.117 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -66.538 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: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -981.052744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.052744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.652744 (E_RNA) where: Base-Base interactions energy: -570.941 where: short stacking energy: -256.830 Base-Backbone interact. energy: 0.409 local terms energy: -270.121185 where: bonds (distance) C4'-P energy: -54.665 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -80.008 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: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -919.379601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.379601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.779601 (E_RNA) where: Base-Base interactions energy: -539.633 where: short stacking energy: -218.786 Base-Backbone interact. energy: 2.767 local terms energy: -243.913719 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -66.218 Dist. restrs. and SS energy: -138.600 (S_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: -819.231612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.231612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.031612 (E_RNA) where: Base-Base interactions energy: -454.692 where: short stacking energy: -189.089 Base-Backbone interact. energy: -1.005 local terms energy: -221.334470 where: bonds (distance) C4'-P energy: -58.501 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -38.819 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: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -786.178692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.178692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.778692 (E_RNA) where: Base-Base interactions energy: -436.721 where: short stacking energy: -179.927 Base-Backbone interact. energy: -0.140 local terms energy: -208.918068 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -44.268 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: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -805.904704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.904704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.704704 (E_RNA) where: Base-Base interactions energy: -450.279 where: short stacking energy: -170.443 Base-Backbone interact. energy: -1.593 local terms energy: -211.833511 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -42.123 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: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -770.583608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.583608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.983608 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -161.180 Base-Backbone interact. energy: 3.964 local terms energy: -207.773497 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -39.556 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: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1060.487043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.487043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.487043 (E_RNA) where: Base-Base interactions energy: -634.704 where: short stacking energy: -275.780 Base-Backbone interact. energy: -1.346 local terms energy: -280.436968 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -80.717 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1056.628514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.628514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.628514 (E_RNA) where: Base-Base interactions energy: -629.449 where: short stacking energy: -261.298 Base-Backbone interact. energy: 0.303 local terms energy: -283.482779 where: bonds (distance) C4'-P energy: -50.876 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -67.037 flat angles P-C4'-P energy: -46.860 tors. eta vs tors. theta energy: -71.005 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1008.585495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.585495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.585495 (E_RNA) where: Base-Base interactions energy: -601.907 where: short stacking energy: -254.844 Base-Backbone interact. energy: -1.177 local terms energy: -261.501798 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -59.634 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -65.458 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: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -940.473357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.473357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.273357 (E_RNA) where: Base-Base interactions energy: -546.126 where: short stacking energy: -227.130 Base-Backbone interact. energy: -0.810 local terms energy: -251.337680 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -62.071 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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -956.906367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.906367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.506367 (E_RNA) where: Base-Base interactions energy: -556.451 where: short stacking energy: -257.122 Base-Backbone interact. energy: 0.645 local terms energy: -260.700075 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -74.825 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: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -910.645640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.645640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.245640 (E_RNA) where: Base-Base interactions energy: -523.455 where: short stacking energy: -218.843 Base-Backbone interact. energy: -1.049 local terms energy: -245.741245 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -69.114 Dist. restrs. and SS energy: -140.400 (S_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: -808.561474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.561474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.361474 (E_RNA) where: Base-Base interactions energy: -436.432 where: short stacking energy: -179.958 Base-Backbone interact. energy: -2.361 local terms energy: -227.568558 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: -142.200 (S_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: 192 Temperature: 1.250000 Total energy: -796.963978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.963978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.763978 (E_RNA) where: Base-Base interactions energy: -421.149 where: short stacking energy: -165.145 Base-Backbone interact. energy: 0.545 local terms energy: -234.159838 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -46.007 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: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -810.698164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.698164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.898164 (E_RNA) where: Base-Base interactions energy: -461.704 where: short stacking energy: -192.988 Base-Backbone interact. energy: 2.756 local terms energy: -214.949491 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -799.654530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.654530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.454530 (E_RNA) where: Base-Base interactions energy: -460.938 where: short stacking energy: -185.831 Base-Backbone interact. energy: -0.056 local terms energy: -196.460365 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -1056.831200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.831200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.831200 (E_RNA) where: Base-Base interactions energy: -621.490 where: short stacking energy: -263.669 Base-Backbone interact. energy: -0.773 local terms energy: -290.568084 where: bonds (distance) C4'-P energy: -56.159 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -82.211 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: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1032.627631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.627631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.627631 (E_RNA) where: Base-Base interactions energy: -598.771 where: short stacking energy: -265.497 Base-Backbone interact. energy: -0.797 local terms energy: -289.059789 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -56.924 flat angles C4'-P-C4' energy: -61.604 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -75.772 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: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1006.561539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.561539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.161539 (E_RNA) where: Base-Base interactions energy: -603.403 where: short stacking energy: -246.555 Base-Backbone interact. energy: -1.403 local terms energy: -261.354774 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -67.867 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: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -984.131777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.131777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.931777 (E_RNA) where: Base-Base interactions energy: -569.489 where: short stacking energy: -246.724 Base-Backbone interact. energy: 0.026 local terms energy: -272.468185 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -77.150 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -918.459727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.459727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.059727 (E_RNA) where: Base-Base interactions energy: -537.655 where: short stacking energy: -236.032 Base-Backbone interact. energy: 0.469 local terms energy: -240.874204 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -64.410 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: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -926.938896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.938896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.738896 (E_RNA) where: Base-Base interactions energy: -534.325 where: short stacking energy: -221.124 Base-Backbone interact. energy: -0.704 local terms energy: -249.710566 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -69.820 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: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -834.501620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.501620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.501620 (E_RNA) where: Base-Base interactions energy: -456.845 where: short stacking energy: -188.532 Base-Backbone interact. energy: 0.179 local terms energy: -233.835415 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -56.467 Dist. restrs. and SS energy: -144.000 (S_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: 193 Temperature: 1.250000 Total energy: -830.348419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.348419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.748419 (E_RNA) where: Base-Base interactions energy: -477.746 where: short stacking energy: -186.203 Base-Backbone interact. energy: 0.452 local terms energy: -214.454680 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -783.808189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.808189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.408189 (E_RNA) where: Base-Base interactions energy: -456.813 where: short stacking energy: -161.981 Base-Backbone interact. energy: 3.849 local terms energy: -190.444496 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -35.999 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: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -786.909951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.909951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.709951 (E_RNA) where: Base-Base interactions energy: -454.867 where: short stacking energy: -188.509 Base-Backbone interact. energy: -1.470 local terms energy: -188.372690 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -46.522 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: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1076.138689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.138689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.138689 (E_RNA) where: Base-Base interactions energy: -654.986 where: short stacking energy: -268.388 Base-Backbone interact. energy: 1.957 local terms energy: -279.110178 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -75.612 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: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1023.729351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.729351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.529351 (E_RNA) where: Base-Base interactions energy: -591.238 where: short stacking energy: -248.071 Base-Backbone interact. energy: -1.334 local terms energy: -288.956932 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -59.258 flat angles C4'-P-C4' energy: -63.563 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -78.305 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: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1031.310152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.310152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.110152 (E_RNA) where: Base-Base interactions energy: -626.939 where: short stacking energy: -270.827 Base-Backbone interact. energy: -0.053 local terms energy: -262.118660 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -59.877 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -78.017 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: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -947.930138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.930138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.730138 (E_RNA) where: Base-Base interactions energy: -548.508 where: short stacking energy: -240.172 Base-Backbone interact. energy: -0.635 local terms energy: -256.586984 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -67.780 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: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -927.440471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.440471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.840471 (E_RNA) where: Base-Base interactions energy: -539.606 where: short stacking energy: -228.699 Base-Backbone interact. energy: 0.981 local terms energy: -250.215697 where: bonds (distance) C4'-P energy: -53.912 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -65.510 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: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -883.701944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.701944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.101944 (E_RNA) where: Base-Base interactions energy: -499.804 where: short stacking energy: -214.253 Base-Backbone interact. energy: 1.982 local terms energy: -247.279372 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -54.660 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -64.428 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: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -866.811146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.811146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.411146 (E_RNA) where: Base-Base interactions energy: -497.691 where: short stacking energy: -203.369 Base-Backbone interact. energy: -0.300 local terms energy: -228.419646 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -58.951 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: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -796.439592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.439592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.039592 (E_RNA) where: Base-Base interactions energy: -436.366 where: short stacking energy: -184.816 Base-Backbone interact. energy: -0.866 local terms energy: -218.807993 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -46.965 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: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -831.568335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.568335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.168335 (E_RNA) where: Base-Base interactions energy: -454.272 where: short stacking energy: -195.274 Base-Backbone interact. energy: -1.831 local terms energy: -244.065491 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -787.606259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.606259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.206259 (E_RNA) where: Base-Base interactions energy: -435.312 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.967 local terms energy: -210.927762 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -1061.627385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.627385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.627385 (E_RNA) where: Base-Base interactions energy: -625.096 where: short stacking energy: -260.717 Base-Backbone interact. energy: -0.311 local terms energy: -292.220063 where: bonds (distance) C4'-P energy: -53.895 bonds (distance) P-C4' energy: -58.786 flat angles C4'-P-C4' energy: -55.352 flat angles P-C4'-P energy: -43.891 tors. eta vs tors. theta energy: -80.296 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: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1049.545624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.545624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.345624 (E_RNA) where: Base-Base interactions energy: -633.036 where: short stacking energy: -266.224 Base-Backbone interact. energy: 0.812 local terms energy: -275.121245 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -58.059 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -78.043 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: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1013.308563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.308563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.508563 (E_RNA) where: Base-Base interactions energy: -601.414 where: short stacking energy: -266.651 Base-Backbone interact. energy: -1.282 local terms energy: -273.812265 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -57.111 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -76.516 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: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -957.413346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.413346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.213346 (E_RNA) where: Base-Base interactions energy: -537.772 where: short stacking energy: -236.689 Base-Backbone interact. energy: -1.680 local terms energy: -275.761778 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -66.709 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: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -957.894120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.894120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.694120 (E_RNA) where: Base-Base interactions energy: -562.424 where: short stacking energy: -240.222 Base-Backbone interact. energy: -0.599 local terms energy: -252.671750 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -73.596 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: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -917.949737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.949737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.349737 (E_RNA) where: Base-Base interactions energy: -534.706 where: short stacking energy: -227.594 Base-Backbone interact. energy: 0.215 local terms energy: -244.858987 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -72.060 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -863.223061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.223061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.023061 (E_RNA) where: Base-Base interactions energy: -493.505 where: short stacking energy: -209.928 Base-Backbone interact. energy: 2.979 local terms energy: -230.496185 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -54.810 Dist. restrs. and SS energy: -142.200 (S_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: 195 Temperature: 1.250000 Total energy: -813.374058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.374058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.774058 (E_RNA) where: Base-Base interactions energy: -456.455 where: short stacking energy: -178.642 Base-Backbone interact. energy: -0.501 local terms energy: -217.818278 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -804.138542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.138542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.938542 (E_RNA) where: Base-Base interactions energy: -434.347 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.578 local terms energy: -227.013744 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -46.489 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: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -755.931319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.931319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.731319 (E_RNA) where: Base-Base interactions energy: -431.033 where: short stacking energy: -175.033 Base-Backbone interact. energy: 3.438 local terms energy: -186.136683 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -29.608 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: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1058.511984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.511984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.311984 (E_RNA) where: Base-Base interactions energy: -624.561 where: short stacking energy: -275.814 Base-Backbone interact. energy: -0.024 local terms energy: -291.726645 where: bonds (distance) C4'-P energy: -57.668 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -62.442 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -80.341 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: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1045.979665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.979665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.779665 (E_RNA) where: Base-Base interactions energy: -613.460 where: short stacking energy: -267.499 Base-Backbone interact. energy: 1.048 local terms energy: -291.367512 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -63.012 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -78.534 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: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1014.833738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.833738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.433738 (E_RNA) where: Base-Base interactions energy: -589.620 where: short stacking energy: -249.133 Base-Backbone interact. energy: -1.015 local terms energy: -283.798601 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -60.803 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -75.646 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: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -936.793326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.793326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.593326 (E_RNA) where: Base-Base interactions energy: -542.686 where: short stacking energy: -242.100 Base-Backbone interact. energy: -0.876 local terms energy: -251.030858 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -58.060 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -62.539 Dist. restrs. and SS energy: -142.200 (S_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: 196 Temperature: 1.100000 Total energy: -953.291112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.291112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.091112 (E_RNA) where: Base-Base interactions energy: -565.340 where: short stacking energy: -238.224 Base-Backbone interact. energy: 1.198 local terms energy: -246.949693 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -65.044 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: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -926.026034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.026034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.826034 (E_RNA) where: Base-Base interactions energy: -535.612 where: short stacking energy: -229.949 Base-Backbone interact. energy: -0.678 local terms energy: -247.536140 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -63.408 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: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -863.447477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.447477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.247477 (E_RNA) where: Base-Base interactions energy: -487.924 where: short stacking energy: -202.741 Base-Backbone interact. energy: -0.748 local terms energy: -232.575125 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -62.675 Dist. restrs. and SS energy: -142.200 (S_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: 196 Temperature: 1.250000 Total energy: -805.423616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.423616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.823616 (E_RNA) where: Base-Base interactions energy: -444.685 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.838 local terms energy: -221.300933 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -54.085 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: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -793.702700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.702700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.302700 (E_RNA) where: Base-Base interactions energy: -456.838 where: short stacking energy: -182.500 Base-Backbone interact. energy: 0.042 local terms energy: -196.506621 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: -140.400 (S_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: 196 Temperature: 1.350000 Total energy: -766.510980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.510980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.110980 (E_RNA) where: Base-Base interactions energy: -441.274 where: short stacking energy: -174.198 Base-Backbone interact. energy: 4.232 local terms energy: -189.068156 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -1055.711893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.711893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.711893 (E_RNA) where: Base-Base interactions energy: -618.988 where: short stacking energy: -279.107 Base-Backbone interact. energy: 0.184 local terms energy: -292.907431 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -58.044 flat angles C4'-P-C4' energy: -67.664 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -83.489 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: 197 Temperature: 0.950000 Total energy: -1051.206204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.206204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.206204 (E_RNA) where: Base-Base interactions energy: -636.662 where: short stacking energy: -251.173 Base-Backbone interact. energy: -0.322 local terms energy: -270.221605 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -76.887 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1014.138070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.138070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.738070 (E_RNA) where: Base-Base interactions energy: -584.882 where: short stacking energy: -254.866 Base-Backbone interact. energy: -0.985 local terms energy: -287.871749 where: bonds (distance) C4'-P energy: -57.736 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -42.836 tors. eta vs tors. theta energy: -67.521 Dist. restrs. and SS energy: -140.400 (S_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: 197 Temperature: 1.050000 Total energy: -940.033519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.033519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.633519 (E_RNA) where: Base-Base interactions energy: -552.955 where: short stacking energy: -224.459 Base-Backbone interact. energy: -0.205 local terms energy: -246.473552 where: bonds (distance) C4'-P energy: -57.976 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -64.638 Dist. restrs. and SS energy: -140.400 (S_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: 197 Temperature: 1.100000 Total energy: -943.841820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.841820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.641820 (E_RNA) where: Base-Base interactions energy: -545.048 where: short stacking energy: -242.863 Base-Backbone interact. energy: 0.109 local terms energy: -256.703008 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -64.490 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: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -934.198784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.198784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.998784 (E_RNA) where: Base-Base interactions energy: -537.920 where: short stacking energy: -221.621 Base-Backbone interact. energy: -0.566 local terms energy: -253.512564 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -67.391 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: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -855.604429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.604429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.404429 (E_RNA) where: Base-Base interactions energy: -489.057 where: short stacking energy: -196.855 Base-Backbone interact. energy: -0.812 local terms energy: -223.535194 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -59.056 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: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -836.214648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.214648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.214648 (E_RNA) where: Base-Base interactions energy: -484.487 where: short stacking energy: -192.790 Base-Backbone interact. energy: -1.225 local terms energy: -215.502689 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: -135.000 (S_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: 197 Temperature: 1.300000 Total energy: -801.201881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.201881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.801881 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -182.090 Base-Backbone interact. energy: -0.033 local terms energy: -218.881108 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -56.884 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -48.272 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: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -751.387442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.387442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.587442 (E_RNA) where: Base-Base interactions energy: -417.206 where: short stacking energy: -155.886 Base-Backbone interact. energy: -0.139 local terms energy: -197.242838 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -29.223 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -1053.760772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.760772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.760772 (E_RNA) where: Base-Base interactions energy: -611.139 where: short stacking energy: -259.035 Base-Backbone interact. energy: -1.719 local terms energy: -296.902050 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -55.697 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -82.422 Dist. restrs. and SS energy: -144.000 (S_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: 198 Temperature: 0.950000 Total energy: -1035.540596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.540596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.140596 (E_RNA) where: Base-Base interactions energy: -611.683 where: short stacking energy: -261.093 Base-Backbone interact. energy: -1.413 local terms energy: -282.044712 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -78.497 Dist. restrs. and SS energy: -140.400 (S_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: 198 Temperature: 1.000000 Total energy: -975.002817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.002817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.602817 (E_RNA) where: Base-Base interactions energy: -562.306 where: short stacking energy: -252.053 Base-Backbone interact. energy: 1.397 local terms energy: -273.693468 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -60.413 flat angles P-C4'-P energy: -47.728 tors. eta vs tors. theta energy: -68.394 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -963.846327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.846327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.446327 (E_RNA) where: Base-Base interactions energy: -565.140 where: short stacking energy: -242.632 Base-Backbone interact. energy: -0.539 local terms energy: -257.767739 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -56.639 flat angles C4'-P-C4' energy: -60.873 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -69.655 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: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -968.599737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.599737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.599737 (E_RNA) where: Base-Base interactions energy: -547.007 where: short stacking energy: -234.037 Base-Backbone interact. energy: -0.530 local terms energy: -277.062892 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -69.972 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -909.540539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.540539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.340539 (E_RNA) where: Base-Base interactions energy: -536.588 where: short stacking energy: -236.865 Base-Backbone interact. energy: 0.198 local terms energy: -230.950998 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -60.769 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -865.818176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.818176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.818176 (E_RNA) where: Base-Base interactions energy: -481.090 where: short stacking energy: -206.447 Base-Backbone interact. energy: -1.814 local terms energy: -247.914015 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -56.993 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -834.783342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.783342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.383342 (E_RNA) where: Base-Base interactions energy: -492.207 where: short stacking energy: -194.174 Base-Backbone interact. energy: -1.122 local terms energy: -201.054125 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -800.369388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.369388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.369388 (E_RNA) where: Base-Base interactions energy: -452.835 where: short stacking energy: -177.622 Base-Backbone interact. energy: -1.008 local terms energy: -202.526016 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -40.743 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: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -771.228599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.228599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.028599 (E_RNA) where: Base-Base interactions energy: -418.563 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.847 local terms energy: -209.618367 where: bonds (distance) C4'-P energy: -50.629 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -45.263 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: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1063.867266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.867266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.667266 (E_RNA) where: Base-Base interactions energy: -620.888 where: short stacking energy: -257.664 Base-Backbone interact. energy: -0.568 local terms energy: -300.211084 where: bonds (distance) C4'-P energy: -58.160 bonds (distance) P-C4' energy: -54.234 flat angles C4'-P-C4' energy: -66.078 flat angles P-C4'-P energy: -42.870 tors. eta vs tors. theta energy: -78.870 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: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1060.229399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.229399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.029399 (E_RNA) where: Base-Base interactions energy: -637.106 where: short stacking energy: -265.594 Base-Backbone interact. energy: -0.885 local terms energy: -280.037684 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -59.130 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -76.999 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: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -988.331295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.331295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.331295 (E_RNA) where: Base-Base interactions energy: -575.948 where: short stacking energy: -239.573 Base-Backbone interact. energy: 0.752 local terms energy: -269.134855 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -59.075 flat angles C4'-P-C4' energy: -58.757 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -63.632 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -980.642265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.642265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.642265 (E_RNA) where: Base-Base interactions energy: -585.164 where: short stacking energy: -243.913 Base-Backbone interact. energy: -0.824 local terms energy: -250.654515 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -65.447 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: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -927.995380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.995380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.395380 (E_RNA) where: Base-Base interactions energy: -550.499 where: short stacking energy: -238.558 Base-Backbone interact. energy: 3.772 local terms energy: -242.669140 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -64.323 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: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -897.394507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.394507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.994507 (E_RNA) where: Base-Base interactions energy: -509.891 where: short stacking energy: -212.372 Base-Backbone interact. energy: -0.877 local terms energy: -246.226725 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -60.832 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: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -840.497409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.497409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.297409 (E_RNA) where: Base-Base interactions energy: -476.318 where: short stacking energy: -190.160 Base-Backbone interact. energy: -0.477 local terms energy: -221.502229 where: bonds (distance) C4'-P energy: -53.359 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -47.649 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: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -887.746259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.746259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.346259 (E_RNA) where: Base-Base interactions energy: -502.920 where: short stacking energy: -208.379 Base-Backbone interact. energy: 0.329 local terms energy: -244.755436 where: bonds (distance) C4'-P energy: -57.797 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -63.340 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -793.273080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.273080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.273080 (E_RNA) where: Base-Base interactions energy: -439.450 where: short stacking energy: -171.582 Base-Backbone interact. energy: -1.976 local terms energy: -207.846862 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -40.540 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: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -747.774521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.774521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.174521 (E_RNA) where: Base-Base interactions energy: -404.719 where: short stacking energy: -156.255 Base-Backbone interact. energy: 1.250 local terms energy: -205.705515 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1059.076912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.076912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.076912 (E_RNA) where: Base-Base interactions energy: -629.439 where: short stacking energy: -278.212 Base-Backbone interact. energy: -1.036 local terms energy: -284.601760 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -63.113 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -79.803 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: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1039.064140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.064140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.664140 (E_RNA) where: Base-Base interactions energy: -609.763 where: short stacking energy: -268.923 Base-Backbone interact. energy: -1.589 local terms energy: -287.312399 where: bonds (distance) C4'-P energy: -49.238 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -61.319 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -83.419 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: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1017.241446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.241446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.241446 (E_RNA) where: Base-Base interactions energy: -597.134 where: short stacking energy: -256.170 Base-Backbone interact. energy: 0.841 local terms energy: -276.948492 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -66.090 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -76.476 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: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -989.009008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.009008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.809008 (E_RNA) where: Base-Base interactions energy: -577.196 where: short stacking energy: -248.308 Base-Backbone interact. energy: -0.477 local terms energy: -269.135343 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -44.269 tors. eta vs tors. theta energy: -72.555 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: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -949.966821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.966821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.366821 (E_RNA) where: Base-Base interactions energy: -543.071 where: short stacking energy: -238.102 Base-Backbone interact. energy: -1.255 local terms energy: -267.041026 where: bonds (distance) C4'-P energy: -55.050 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -74.356 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -892.794157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.794157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.794157 (E_RNA) where: Base-Base interactions energy: -495.939 where: short stacking energy: -206.316 Base-Backbone interact. energy: -0.747 local terms energy: -252.108276 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -63.562 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: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -903.013971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.013971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.813971 (E_RNA) where: Base-Base interactions energy: -528.784 where: short stacking energy: -204.072 Base-Backbone interact. energy: -0.035 local terms energy: -231.995535 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -64.522 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -828.676275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.676275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.676275 (E_RNA) where: Base-Base interactions energy: -477.708 where: short stacking energy: -183.841 Base-Backbone interact. energy: -1.091 local terms energy: -205.877953 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -820.009238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.009238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.809238 (E_RNA) where: Base-Base interactions energy: -471.675 where: short stacking energy: -179.249 Base-Backbone interact. energy: 0.500 local terms energy: -206.634933 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -49.359 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: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -772.589887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.589887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.589887 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.739 local terms energy: -197.063686 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -41.509 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: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1057.862227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.862227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.662227 (E_RNA) where: Base-Base interactions energy: -639.718 where: short stacking energy: -279.344 Base-Backbone interact. energy: 0.212 local terms energy: -276.155924 where: bonds (distance) C4'-P energy: -51.414 bonds (distance) P-C4' energy: -60.824 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -74.680 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: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1046.017813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.017813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.017813 (E_RNA) where: Base-Base interactions energy: -632.898 where: short stacking energy: -276.680 Base-Backbone interact. energy: -1.371 local terms energy: -267.748853 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -62.334 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -77.024 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: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1002.839317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.839317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.239317 (E_RNA) where: Base-Base interactions energy: -590.960 where: short stacking energy: -251.822 Base-Backbone interact. energy: -0.674 local terms energy: -272.605270 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -62.689 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -80.247 Dist. restrs. and SS energy: -138.600 (S_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: 201 Temperature: 1.050000 Total energy: -1001.565262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.565262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.565262 (E_RNA) where: Base-Base interactions energy: -594.643 where: short stacking energy: -255.169 Base-Backbone interact. energy: 0.510 local terms energy: -263.432417 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -81.222 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: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -943.369486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.369486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.169486 (E_RNA) where: Base-Base interactions energy: -550.097 where: short stacking energy: -236.880 Base-Backbone interact. energy: -1.771 local terms energy: -249.300915 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -65.006 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: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -901.698124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.698124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.298124 (E_RNA) where: Base-Base interactions energy: -528.613 where: short stacking energy: -224.748 Base-Backbone interact. energy: -0.373 local terms energy: -232.312510 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -66.226 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -65.203 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: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -849.011661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.011661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.611661 (E_RNA) where: Base-Base interactions energy: -475.728 where: short stacking energy: -188.475 Base-Backbone interact. energy: -0.807 local terms energy: -232.076938 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -52.646 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: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -855.493923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.493923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.293923 (E_RNA) where: Base-Base interactions energy: -482.214 where: short stacking energy: -202.625 Base-Backbone interact. energy: -0.333 local terms energy: -230.746853 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -53.205 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: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -813.220653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.220653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.220653 (E_RNA) where: Base-Base interactions energy: -472.442 where: short stacking energy: -188.679 Base-Backbone interact. energy: 4.075 local terms energy: -200.854261 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -746.808080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.808080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.408080 (E_RNA) where: Base-Base interactions energy: -406.079 where: short stacking energy: -165.124 Base-Backbone interact. energy: 1.420 local terms energy: -201.749170 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -42.433 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: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1049.604651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.604651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.604651 (E_RNA) where: Base-Base interactions energy: -630.689 where: short stacking energy: -274.646 Base-Backbone interact. energy: -0.812 local terms energy: -274.103932 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -72.905 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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1041.834091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.834091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.434091 (E_RNA) where: Base-Base interactions energy: -611.424 where: short stacking energy: -258.362 Base-Backbone interact. energy: -0.654 local terms energy: -289.356569 where: bonds (distance) C4'-P energy: -59.741 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -64.396 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -81.473 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: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1019.685079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.685079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.685079 (E_RNA) where: Base-Base interactions energy: -598.778 where: short stacking energy: -273.673 Base-Backbone interact. energy: -0.502 local terms energy: -276.405107 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -82.266 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: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -998.274843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.274843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.074843 (E_RNA) where: Base-Base interactions energy: -591.910 where: short stacking energy: -260.268 Base-Backbone interact. energy: -0.904 local terms energy: -263.260527 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -81.011 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: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -955.944550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.944550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.944550 (E_RNA) where: Base-Base interactions energy: -547.376 where: short stacking energy: -235.780 Base-Backbone interact. energy: -0.545 local terms energy: -264.023613 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -55.275 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -73.753 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: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -910.583871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.583871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.183871 (E_RNA) where: Base-Base interactions energy: -522.159 where: short stacking energy: -206.020 Base-Backbone interact. energy: -0.887 local terms energy: -247.137957 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -59.167 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -53.747 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: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -877.091985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.091985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.891985 (E_RNA) where: Base-Base interactions energy: -499.656 where: short stacking energy: -206.108 Base-Backbone interact. energy: -0.958 local terms energy: -234.278062 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -62.415 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: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -822.414075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.414075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.014075 (E_RNA) where: Base-Base interactions energy: -459.503 where: short stacking energy: -190.419 Base-Backbone interact. energy: -0.577 local terms energy: -221.933910 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -58.399 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -790.909954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.909954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.509954 (E_RNA) where: Base-Base interactions energy: -439.913 where: short stacking energy: -161.714 Base-Backbone interact. energy: 1.435 local terms energy: -212.032626 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -754.609291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.609291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.409291 (E_RNA) where: Base-Base interactions energy: -407.749 where: short stacking energy: -151.286 Base-Backbone interact. energy: -1.111 local terms energy: -203.549150 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -39.659 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: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1054.107803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.107803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.107803 (E_RNA) where: Base-Base interactions energy: -641.397 where: short stacking energy: -264.592 Base-Backbone interact. energy: -1.021 local terms energy: -267.689748 where: bonds (distance) C4'-P energy: -53.396 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -73.227 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1057.057783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.057783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.057783 (E_RNA) where: Base-Base interactions energy: -628.668 where: short stacking energy: -268.925 Base-Backbone interact. energy: -0.378 local terms energy: -284.011352 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -44.029 tors. eta vs tors. theta energy: -81.540 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: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1031.115403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.115403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.915403 (E_RNA) where: Base-Base interactions energy: -612.508 where: short stacking energy: -269.074 Base-Backbone interact. energy: -0.480 local terms energy: -275.927450 where: bonds (distance) C4'-P energy: -54.324 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -62.331 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -75.947 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: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1001.078514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.078514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.878514 (E_RNA) where: Base-Base interactions energy: -606.025 where: short stacking energy: -259.779 Base-Backbone interact. energy: -1.281 local terms energy: -251.572361 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -74.090 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: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -934.027206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.027206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.827206 (E_RNA) where: Base-Base interactions energy: -520.540 where: short stacking energy: -214.293 Base-Backbone interact. energy: -0.733 local terms energy: -270.554881 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -62.276 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -67.787 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: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -906.583280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.583280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.383280 (E_RNA) where: Base-Base interactions energy: -512.868 where: short stacking energy: -193.377 Base-Backbone interact. energy: -2.257 local terms energy: -249.257961 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -54.721 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: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -901.645801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.645801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.645801 (E_RNA) where: Base-Base interactions energy: -530.733 where: short stacking energy: -224.086 Base-Backbone interact. energy: -1.308 local terms energy: -225.604629 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -65.250 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: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -831.162656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.162656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.762656 (E_RNA) where: Base-Base interactions energy: -461.669 where: short stacking energy: -199.993 Base-Backbone interact. energy: 1.066 local terms energy: -230.159492 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -55.676 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: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -784.256524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.256524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.256524 (E_RNA) where: Base-Base interactions energy: -438.716 where: short stacking energy: -173.593 Base-Backbone interact. energy: -0.477 local terms energy: -201.063608 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -38.070 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: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -757.414719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.414719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.614719 (E_RNA) where: Base-Base interactions energy: -427.954 where: short stacking energy: -163.413 Base-Backbone interact. energy: 3.806 local terms energy: -196.466823 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -1068.655221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.655221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.455221 (E_RNA) where: Base-Base interactions energy: -644.010 where: short stacking energy: -281.556 Base-Backbone interact. energy: -1.185 local terms energy: -281.260839 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -61.874 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -86.503 Dist. restrs. and SS energy: -142.200 (S_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: 204 Temperature: 0.950000 Total energy: -1035.110869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.110869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.110869 (E_RNA) where: Base-Base interactions energy: -607.345 where: short stacking energy: -256.335 Base-Backbone interact. energy: -0.615 local terms energy: -283.150529 where: bonds (distance) C4'-P energy: -58.172 bonds (distance) P-C4' energy: -56.675 flat angles C4'-P-C4' energy: -59.937 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -77.069 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1022.986805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.986805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.786805 (E_RNA) where: Base-Base interactions energy: -590.040 where: short stacking energy: -250.800 Base-Backbone interact. energy: -2.454 local terms energy: -288.292087 where: bonds (distance) C4'-P energy: -57.669 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -60.188 flat angles P-C4'-P energy: -45.512 tors. eta vs tors. theta energy: -77.735 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: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -989.924395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.924395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.724395 (E_RNA) where: Base-Base interactions energy: -576.964 where: short stacking energy: -234.304 Base-Backbone interact. energy: -0.842 local terms energy: -269.917978 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -78.089 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: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -922.123804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.123804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.923804 (E_RNA) where: Base-Base interactions energy: -522.669 where: short stacking energy: -213.837 Base-Backbone interact. energy: -0.686 local terms energy: -256.568356 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -55.694 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -62.412 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: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -900.525188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.525188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.325188 (E_RNA) where: Base-Base interactions energy: -513.823 where: short stacking energy: -212.355 Base-Backbone interact. energy: 0.337 local terms energy: -244.838411 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -64.610 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: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -876.981358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.981358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.381358 (E_RNA) where: Base-Base interactions energy: -500.484 where: short stacking energy: -188.841 Base-Backbone interact. energy: 1.232 local terms energy: -239.130299 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -56.807 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -876.307268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.307268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.107268 (E_RNA) where: Base-Base interactions energy: -492.185 where: short stacking energy: -207.550 Base-Backbone interact. energy: 2.201 local terms energy: -244.122758 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -59.125 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: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -774.925136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.925136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.525136 (E_RNA) where: Base-Base interactions energy: -430.504 where: short stacking energy: -175.198 Base-Backbone interact. energy: -0.761 local terms energy: -203.260152 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -36.890 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: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -741.351073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.351073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.751073 (E_RNA) where: Base-Base interactions energy: -411.680 where: short stacking energy: -156.896 Base-Backbone interact. energy: 0.762 local terms energy: -191.833667 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -1065.168360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.168360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.168360 (E_RNA) where: Base-Base interactions energy: -615.186 where: short stacking energy: -255.983 Base-Backbone interact. energy: -0.602 local terms energy: -305.380808 where: bonds (distance) C4'-P energy: -59.022 bonds (distance) P-C4' energy: -62.883 flat angles C4'-P-C4' energy: -64.102 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -77.049 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: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1069.715993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.715993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.515993 (E_RNA) where: Base-Base interactions energy: -662.729 where: short stacking energy: -278.378 Base-Backbone interact. energy: -0.600 local terms energy: -264.186841 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -73.861 Dist. restrs. and SS energy: -142.200 (S_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: 205 Temperature: 1.000000 Total energy: -1021.393109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.393109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.993109 (E_RNA) where: Base-Base interactions energy: -603.481 where: short stacking energy: -262.423 Base-Backbone interact. energy: 0.383 local terms energy: -277.895277 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -76.870 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: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -982.908798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.908798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.508798 (E_RNA) where: Base-Base interactions energy: -573.823 where: short stacking energy: -237.652 Base-Backbone interact. energy: -0.341 local terms energy: -268.344858 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -60.223 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -71.397 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: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -921.092809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.092809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.892809 (E_RNA) where: Base-Base interactions energy: -542.659 where: short stacking energy: -215.479 Base-Backbone interact. energy: 0.659 local terms energy: -236.893012 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -54.923 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: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -883.899215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.899215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.699215 (E_RNA) where: Base-Base interactions energy: -512.734 where: short stacking energy: -223.239 Base-Backbone interact. energy: -0.477 local terms energy: -228.487630 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -66.442 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: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -848.724695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.724695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.124695 (E_RNA) where: Base-Base interactions energy: -477.996 where: short stacking energy: -193.565 Base-Backbone interact. energy: -0.211 local terms energy: -231.918012 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -53.767 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: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -839.279848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.279848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.079848 (E_RNA) where: Base-Base interactions energy: -483.944 where: short stacking energy: -185.056 Base-Backbone interact. energy: 0.828 local terms energy: -213.963687 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -768.218020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.218020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.818020 (E_RNA) where: Base-Base interactions energy: -433.253 where: short stacking energy: -173.058 Base-Backbone interact. energy: 0.116 local terms energy: -194.680710 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -32.534 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: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -773.870945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.870945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.470945 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -184.617 Base-Backbone interact. energy: -1.607 local terms energy: -210.472581 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -45.431 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: 206 Temperature: 0.900000 Total energy: -1073.914058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.914058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.914058 (E_RNA) where: Base-Base interactions energy: -638.530 where: short stacking energy: -269.389 Base-Backbone interact. energy: 0.136 local terms energy: -291.520039 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -57.853 flat angles C4'-P-C4' energy: -65.654 flat angles P-C4'-P energy: -40.749 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: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1044.696820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.696820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.496820 (E_RNA) where: Base-Base interactions energy: -620.173 where: short stacking energy: -263.169 Base-Backbone interact. energy: -0.605 local terms energy: -281.718527 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -63.142 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -78.150 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: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1007.547851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.547851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.347851 (E_RNA) where: Base-Base interactions energy: -597.597 where: short stacking energy: -253.310 Base-Backbone interact. energy: -0.600 local terms energy: -267.150938 where: bonds (distance) C4'-P energy: -52.831 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -77.178 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: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -969.709094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.709094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.109094 (E_RNA) where: Base-Base interactions energy: -553.801 where: short stacking energy: -252.478 Base-Backbone interact. energy: 1.862 local terms energy: -279.169942 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -66.127 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -78.208 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -940.258666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.258666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.858666 (E_RNA) where: Base-Base interactions energy: -544.152 where: short stacking energy: -228.530 Base-Backbone interact. energy: -0.979 local terms energy: -254.727493 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -63.282 Dist. restrs. and SS energy: -140.400 (S_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: 206 Temperature: 1.150000 Total energy: -897.402682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.402682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.202682 (E_RNA) where: Base-Base interactions energy: -511.686 where: short stacking energy: -209.598 Base-Backbone interact. energy: -0.866 local terms energy: -242.649932 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -33.579 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: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -843.671813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.671813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.471813 (E_RNA) where: Base-Base interactions energy: -491.755 where: short stacking energy: -196.834 Base-Backbone interact. energy: -2.320 local terms energy: -207.396722 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -62.570 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: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -841.984507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.984507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.584507 (E_RNA) where: Base-Base interactions energy: -476.342 where: short stacking energy: -181.443 Base-Backbone interact. energy: -2.573 local terms energy: -222.669775 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -35.969 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: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -752.590230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.590230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.390230 (E_RNA) where: Base-Base interactions energy: -424.675 where: short stacking energy: -166.856 Base-Backbone interact. energy: 4.453 local terms energy: -190.168677 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -26.171 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: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -779.888587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.888587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.288587 (E_RNA) where: Base-Base interactions energy: -456.005 where: short stacking energy: -182.316 Base-Backbone interact. energy: 1.671 local terms energy: -186.953965 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -39.346 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: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1048.318590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.318590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.918590 (E_RNA) where: Base-Base interactions energy: -623.059 where: short stacking energy: -258.403 Base-Backbone interact. energy: -0.534 local terms energy: -284.325524 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -64.844 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -72.369 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: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1048.295751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.295751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.095751 (E_RNA) where: Base-Base interactions energy: -630.489 where: short stacking energy: -274.409 Base-Backbone interact. energy: -0.004 local terms energy: -275.602317 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -61.872 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -83.930 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: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1032.202850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.202850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.202850 (E_RNA) where: Base-Base interactions energy: -598.428 where: short stacking energy: -259.936 Base-Backbone interact. energy: -0.940 local terms energy: -288.834702 where: bonds (distance) C4'-P energy: -54.859 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -45.285 tors. eta vs tors. theta energy: -79.736 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: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -965.453241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.453241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.453241 (E_RNA) where: Base-Base interactions energy: -557.356 where: short stacking energy: -237.145 Base-Backbone interact. energy: -0.543 local terms energy: -263.554132 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -62.352 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -70.061 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: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -931.817133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.817133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.217133 (E_RNA) where: Base-Base interactions energy: -543.029 where: short stacking energy: -224.903 Base-Backbone interact. energy: -1.055 local terms energy: -249.132925 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -53.277 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -67.911 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: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -906.875501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.875501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.275501 (E_RNA) where: Base-Base interactions energy: -520.684 where: short stacking energy: -212.971 Base-Backbone interact. energy: 0.847 local terms energy: -248.438548 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -60.017 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -822.356813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.356813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.956813 (E_RNA) where: Base-Base interactions energy: -444.755 where: short stacking energy: -171.931 Base-Backbone interact. energy: 0.127 local terms energy: -237.328881 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -40.375 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: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -857.995541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.995541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.995541 (E_RNA) where: Base-Base interactions energy: -478.548 where: short stacking energy: -208.456 Base-Backbone interact. energy: 1.472 local terms energy: -236.919231 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -51.013 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: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -781.553342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.553342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.353342 (E_RNA) where: Base-Base interactions energy: -409.954 where: short stacking energy: -163.160 Base-Backbone interact. energy: 0.995 local terms energy: -230.395094 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -44.884 tors. eta vs tors. theta energy: -42.037 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: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -759.696277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.696277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.496277 (E_RNA) where: Base-Base interactions energy: -435.224 where: short stacking energy: -173.357 Base-Backbone interact. energy: 0.795 local terms energy: -183.066647 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1055.369310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.369310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.369310 (E_RNA) where: Base-Base interactions energy: -621.960 where: short stacking energy: -249.464 Base-Backbone interact. energy: -1.281 local terms energy: -288.128437 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -56.448 flat angles C4'-P-C4' energy: -63.620 flat angles P-C4'-P energy: -42.432 tors. eta vs tors. theta energy: -71.096 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: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1046.642870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.642870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.642870 (E_RNA) where: Base-Base interactions energy: -608.535 where: short stacking energy: -257.898 Base-Backbone interact. energy: -0.185 local terms energy: -293.922437 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -71.542 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -81.950 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: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1017.150619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.150619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.950619 (E_RNA) where: Base-Base interactions energy: -598.925 where: short stacking energy: -259.210 Base-Backbone interact. energy: 0.726 local terms energy: -276.751683 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -44.218 tors. eta vs tors. theta energy: -77.465 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: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -979.435835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.435835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.435835 (E_RNA) where: Base-Base interactions energy: -567.890 where: short stacking energy: -259.592 Base-Backbone interact. energy: -1.002 local terms energy: -275.544705 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -79.991 Dist. restrs. and SS energy: -135.000 (S_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: 208 Temperature: 1.100000 Total energy: -943.230366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.230366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.830366 (E_RNA) where: Base-Base interactions energy: -544.170 where: short stacking energy: -228.881 Base-Backbone interact. energy: 0.834 local terms energy: -259.493635 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -63.481 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: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -906.344002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.344002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.344002 (E_RNA) where: Base-Base interactions energy: -521.830 where: short stacking energy: -219.427 Base-Backbone interact. energy: -0.269 local terms energy: -240.245252 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -65.432 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: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -878.708728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.708728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.308728 (E_RNA) where: Base-Base interactions energy: -515.148 where: short stacking energy: -215.321 Base-Backbone interact. energy: -0.137 local terms energy: -223.023531 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -58.971 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -828.462333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.462333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.462333 (E_RNA) where: Base-Base interactions energy: -477.523 where: short stacking energy: -183.947 Base-Backbone interact. energy: -2.034 local terms energy: -204.904855 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -40.228 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: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -801.693044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.693044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.293044 (E_RNA) where: Base-Base interactions energy: -457.961 where: short stacking energy: -207.740 Base-Backbone interact. energy: 1.765 local terms energy: -205.096559 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -51.875 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: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -743.096922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.096922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.896922 (E_RNA) where: Base-Base interactions energy: -429.153 where: short stacking energy: -186.926 Base-Backbone interact. energy: -0.208 local terms energy: -171.535260 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1059.021154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.021154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.021154 (E_RNA) where: Base-Base interactions energy: -629.262 where: short stacking energy: -255.027 Base-Backbone interact. energy: -1.058 local terms energy: -284.701156 where: bonds (distance) C4'-P energy: -58.256 bonds (distance) P-C4' energy: -59.574 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -73.205 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1051.241178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.241178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.241178 (E_RNA) where: Base-Base interactions energy: -609.792 where: short stacking energy: -269.332 Base-Backbone interact. energy: -0.705 local terms energy: -296.743840 where: bonds (distance) C4'-P energy: -58.346 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -64.833 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -83.351 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: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1003.942654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.942654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.942654 (E_RNA) where: Base-Base interactions energy: -574.333 where: short stacking energy: -247.213 Base-Backbone interact. energy: -1.612 local terms energy: -283.997901 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -72.108 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: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -967.111328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.111328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.711328 (E_RNA) where: Base-Base interactions energy: -568.309 where: short stacking energy: -229.041 Base-Backbone interact. energy: 1.349 local terms energy: -259.751397 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -60.647 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -62.053 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -939.908925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.908925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.908925 (E_RNA) where: Base-Base interactions energy: -537.450 where: short stacking energy: -225.022 Base-Backbone interact. energy: 0.208 local terms energy: -258.667410 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -57.396 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -44.408 tors. eta vs tors. theta energy: -66.731 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: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -914.690055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.690055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.290055 (E_RNA) where: Base-Base interactions energy: -534.278 where: short stacking energy: -234.001 Base-Backbone interact. energy: -1.265 local terms energy: -238.747315 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -66.531 Dist. restrs. and SS energy: -140.400 (S_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: 209 Temperature: 1.200000 Total energy: -871.963418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.963418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.363418 (E_RNA) where: Base-Base interactions energy: -507.573 where: short stacking energy: -205.271 Base-Backbone interact. energy: -0.815 local terms energy: -224.975524 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -55.248 Dist. restrs. and SS energy: -138.600 (S_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: 209 Temperature: 1.250000 Total energy: -821.428606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.428606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.428606 (E_RNA) where: Base-Base interactions energy: -460.428 where: short stacking energy: -179.358 Base-Backbone interact. energy: -0.060 local terms energy: -216.940524 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -46.531 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: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -783.869687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.869687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.069687 (E_RNA) where: Base-Base interactions energy: -437.276 where: short stacking energy: -177.510 Base-Backbone interact. energy: -0.431 local terms energy: -209.363202 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: -136.800 (S_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: 209 Temperature: 1.350000 Total energy: -765.634388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.634388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.434388 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.161 local terms energy: -196.965751 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1059.495180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.495180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.495180 (E_RNA) where: Base-Base interactions energy: -617.338 where: short stacking energy: -269.336 Base-Backbone interact. energy: -2.478 local terms energy: -295.679271 where: bonds (distance) C4'-P energy: -65.499 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -78.459 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1045.872618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.872618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.472618 (E_RNA) where: Base-Base interactions energy: -613.637 where: short stacking energy: -265.296 Base-Backbone interact. energy: 0.639 local terms energy: -292.475092 where: bonds (distance) C4'-P energy: -58.946 bonds (distance) P-C4' energy: -61.031 flat angles C4'-P-C4' energy: -63.822 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -73.260 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: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -999.412376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.412376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.212376 (E_RNA) where: Base-Base interactions energy: -590.102 where: short stacking energy: -243.582 Base-Backbone interact. energy: -2.039 local terms energy: -265.071824 where: bonds (distance) C4'-P energy: -58.028 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -66.895 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: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -956.778148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.778148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.578148 (E_RNA) where: Base-Base interactions energy: -567.303 where: short stacking energy: -226.061 Base-Backbone interact. energy: -0.442 local terms energy: -246.833105 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -59.132 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -28.614 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: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -935.522711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.522711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.322711 (E_RNA) where: Base-Base interactions energy: -521.443 where: short stacking energy: -226.615 Base-Backbone interact. energy: 1.446 local terms energy: -273.325398 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -57.338 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -70.655 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -910.702379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.702379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.702379 (E_RNA) where: Base-Base interactions energy: -520.156 where: short stacking energy: -214.627 Base-Backbone interact. energy: -0.362 local terms energy: -246.184066 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -63.312 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: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -848.556952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.556952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.356952 (E_RNA) where: Base-Base interactions energy: -472.251 where: short stacking energy: -198.888 Base-Backbone interact. energy: -0.308 local terms energy: -233.797535 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -56.531 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: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -832.014556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.014556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.614556 (E_RNA) where: Base-Base interactions energy: -482.213 where: short stacking energy: -203.164 Base-Backbone interact. energy: -1.241 local terms energy: -208.160817 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: -140.400 (S_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: 210 Temperature: 1.300000 Total energy: -814.442456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.442456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.442456 (E_RNA) where: Base-Base interactions energy: -475.382 where: short stacking energy: -199.534 Base-Backbone interact. energy: -1.244 local terms energy: -193.815963 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -54.484 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: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -733.084798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.084798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.884798 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -168.942 Base-Backbone interact. energy: 2.705 local terms energy: -180.552209 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -33.302 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: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1049.967230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.967230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.367230 (E_RNA) where: Base-Base interactions energy: -632.228 where: short stacking energy: -266.501 Base-Backbone interact. energy: -1.367 local terms energy: -277.771890 where: bonds (distance) C4'-P energy: -52.263 bonds (distance) P-C4' energy: -61.569 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -74.765 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1047.484265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.484265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.284265 (E_RNA) where: Base-Base interactions energy: -617.094 where: short stacking energy: -259.191 Base-Backbone interact. energy: 0.069 local terms energy: -288.259167 where: bonds (distance) C4'-P energy: -56.071 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -67.860 flat angles P-C4'-P energy: -42.261 tors. eta vs tors. theta energy: -73.085 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: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1008.325273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.325273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.125273 (E_RNA) where: Base-Base interactions energy: -601.418 where: short stacking energy: -233.190 Base-Backbone interact. energy: -1.856 local terms energy: -271.850998 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -58.124 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -63.875 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -947.692111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.692111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.692111 (E_RNA) where: Base-Base interactions energy: -545.841 where: short stacking energy: -238.611 Base-Backbone interact. energy: 0.534 local terms energy: -258.384931 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -43.504 tors. eta vs tors. theta energy: -68.174 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: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -931.387594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.387594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.787594 (E_RNA) where: Base-Base interactions energy: -546.290 where: short stacking energy: -230.832 Base-Backbone interact. energy: -1.416 local terms energy: -245.081800 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -63.012 Dist. restrs. and SS energy: -138.600 (S_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: 211 Temperature: 1.150000 Total energy: -908.189451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.189451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.189451 (E_RNA) where: Base-Base interactions energy: -537.224 where: short stacking energy: -209.211 Base-Backbone interact. energy: 0.986 local terms energy: -227.951681 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -55.339 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: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -875.333150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.333150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.133150 (E_RNA) where: Base-Base interactions energy: -512.339 where: short stacking energy: -203.679 Base-Backbone interact. energy: 2.674 local terms energy: -223.467341 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: -142.200 (S_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: 211 Temperature: 1.250000 Total energy: -809.658361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.658361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.058361 (E_RNA) where: Base-Base interactions energy: -451.773 where: short stacking energy: -189.289 Base-Backbone interact. energy: -0.454 local terms energy: -218.831343 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -47.907 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: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -830.619451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.619451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.019451 (E_RNA) where: Base-Base interactions energy: -473.000 where: short stacking energy: -180.332 Base-Backbone interact. energy: 2.726 local terms energy: -221.745717 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -766.373241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.373241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.973241 (E_RNA) where: Base-Base interactions energy: -432.502 where: short stacking energy: -173.473 Base-Backbone interact. energy: 2.516 local terms energy: -195.987971 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -45.382 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: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1068.132438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.132438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.132438 (E_RNA) where: Base-Base interactions energy: -643.828 where: short stacking energy: -276.338 Base-Backbone interact. energy: -1.215 local terms energy: -279.089105 where: bonds (distance) C4'-P energy: -51.936 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -66.300 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -71.924 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1030.563746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.563746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.163746 (E_RNA) where: Base-Base interactions energy: -595.734 where: short stacking energy: -258.509 Base-Backbone interact. energy: -0.569 local terms energy: -293.860822 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -76.776 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: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1008.597301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.597301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.597301 (E_RNA) where: Base-Base interactions energy: -583.136 where: short stacking energy: -239.917 Base-Backbone interact. energy: -0.658 local terms energy: -280.803612 where: bonds (distance) C4'-P energy: -64.099 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -63.146 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -65.431 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: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -961.802808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.802808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.802808 (E_RNA) where: Base-Base interactions energy: -561.401 where: short stacking energy: -255.434 Base-Backbone interact. energy: -0.632 local terms energy: -255.770046 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -70.207 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -943.653726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.653726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.453726 (E_RNA) where: Base-Base interactions energy: -546.437 where: short stacking energy: -229.256 Base-Backbone interact. energy: -0.569 local terms energy: -254.447552 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -73.306 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: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -948.222325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.222325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.822325 (E_RNA) where: Base-Base interactions energy: -547.288 where: short stacking energy: -225.678 Base-Backbone interact. energy: 0.266 local terms energy: -260.800692 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -41.828 tors. eta vs tors. theta energy: -74.318 Dist. restrs. and SS energy: -140.400 (S_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: -863.265984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.265984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.865984 (E_RNA) where: Base-Base interactions energy: -492.725 where: short stacking energy: -210.038 Base-Backbone interact. energy: 2.309 local terms energy: -232.450261 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -53.705 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: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -817.852643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.852643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.452643 (E_RNA) where: Base-Base interactions energy: -464.463 where: short stacking energy: -182.722 Base-Backbone interact. energy: -1.017 local terms energy: -211.972332 where: bonds (distance) C4'-P energy: -54.264 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -801.243306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.243306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.843306 (E_RNA) where: Base-Base interactions energy: -451.904 where: short stacking energy: -169.839 Base-Backbone interact. energy: -2.192 local terms energy: -206.746915 where: bonds (distance) C4'-P energy: -54.717 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -783.304374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.304374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.304374 (E_RNA) where: Base-Base interactions energy: -444.400 where: short stacking energy: -167.268 Base-Backbone interact. energy: -1.795 local terms energy: -202.108767 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1067.817105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.817105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.617105 (E_RNA) where: Base-Base interactions energy: -660.682 where: short stacking energy: -266.619 Base-Backbone interact. energy: -1.443 local terms energy: -263.492761 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -75.355 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: 213 Temperature: 0.950000 Total energy: -1027.875645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.875645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.675645 (E_RNA) where: Base-Base interactions energy: -608.687 where: short stacking energy: -256.273 Base-Backbone interact. energy: -1.248 local terms energy: -275.740651 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -58.094 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -73.696 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: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1005.208957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.208957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.208957 (E_RNA) where: Base-Base interactions energy: -589.551 where: short stacking energy: -242.065 Base-Backbone interact. energy: -0.345 local terms energy: -271.312766 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -65.018 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: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -973.139129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.139129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.139129 (E_RNA) where: Base-Base interactions energy: -573.976 where: short stacking energy: -235.032 Base-Backbone interact. energy: -0.634 local terms energy: -254.529741 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -73.654 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -948.951238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.951238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.751238 (E_RNA) where: Base-Base interactions energy: -559.476 where: short stacking energy: -251.782 Base-Backbone interact. energy: 1.562 local terms energy: -248.837307 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -70.060 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -930.836917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.836917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.636917 (E_RNA) where: Base-Base interactions energy: -522.813 where: short stacking energy: -216.103 Base-Backbone interact. energy: 0.039 local terms energy: -265.863181 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -46.599 tors. eta vs tors. theta energy: -67.046 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: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -852.747789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.747789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.747789 (E_RNA) where: Base-Base interactions energy: -480.528 where: short stacking energy: -202.618 Base-Backbone interact. energy: -1.550 local terms energy: -226.669683 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -53.934 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: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -797.764470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.764470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.764470 (E_RNA) where: Base-Base interactions energy: -449.563 where: short stacking energy: -174.869 Base-Backbone interact. energy: 0.044 local terms energy: -204.245775 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -39.587 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: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -806.400703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.400703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.200703 (E_RNA) where: Base-Base interactions energy: -451.834 where: short stacking energy: -171.299 Base-Backbone interact. energy: -0.755 local terms energy: -211.612287 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -39.293 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: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -773.396212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.396212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.196212 (E_RNA) where: Base-Base interactions energy: -434.942 where: short stacking energy: -177.540 Base-Backbone interact. energy: 0.743 local terms energy: -196.996938 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -52.552 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: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1042.525700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.525700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.125700 (E_RNA) where: Base-Base interactions energy: -629.666 where: short stacking energy: -249.403 Base-Backbone interact. energy: -0.688 local terms energy: -271.771835 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -71.973 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1052.833314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.833314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.633314 (E_RNA) where: Base-Base interactions energy: -623.723 where: short stacking energy: -259.068 Base-Backbone interact. energy: -0.600 local terms energy: -286.309779 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -63.786 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -78.798 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: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1019.018561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.018561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.018561 (E_RNA) where: Base-Base interactions energy: -606.795 where: short stacking energy: -253.782 Base-Backbone interact. energy: -1.833 local terms energy: -266.390209 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -63.393 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -74.533 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: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -980.422367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.422367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.222367 (E_RNA) where: Base-Base interactions energy: -586.278 where: short stacking energy: -243.195 Base-Backbone interact. energy: 3.707 local terms energy: -255.650920 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -64.411 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: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -937.051061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.051061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.051061 (E_RNA) where: Base-Base interactions energy: -547.683 where: short stacking energy: -227.561 Base-Backbone interact. energy: -1.359 local terms energy: -244.009134 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -61.929 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: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -931.985225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.985225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.785225 (E_RNA) where: Base-Base interactions energy: -536.630 where: short stacking energy: -218.513 Base-Backbone interact. energy: -0.926 local terms energy: -252.229731 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -69.521 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: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -858.268114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.268114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.268114 (E_RNA) where: Base-Base interactions energy: -501.044 where: short stacking energy: -209.752 Base-Backbone interact. energy: -0.437 local terms energy: -212.786770 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -54.379 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: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -775.624038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.624038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.624038 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.804 local terms energy: -202.645595 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -34.753 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: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -833.543705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.543705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.143705 (E_RNA) where: Base-Base interactions energy: -478.696 where: short stacking energy: -207.499 Base-Backbone interact. energy: 2.766 local terms energy: -217.213711 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: -140.400 (S_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: 214 Temperature: 1.350000 Total energy: -797.165121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.165121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.565121 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -176.994 Base-Backbone interact. energy: -1.342 local terms energy: -219.838853 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1060.882172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.882172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.882172 (E_RNA) where: Base-Base interactions energy: -625.565 where: short stacking energy: -276.365 Base-Backbone interact. energy: -2.453 local terms energy: -288.863366 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -63.477 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -78.286 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: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1059.910550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.910550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.910550 (E_RNA) where: Base-Base interactions energy: -627.364 where: short stacking energy: -276.997 Base-Backbone interact. energy: -0.381 local terms energy: -288.165063 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -58.630 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -80.755 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: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1018.598897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.598897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.598897 (E_RNA) where: Base-Base interactions energy: -585.981 where: short stacking energy: -258.959 Base-Backbone interact. energy: -1.314 local terms energy: -287.303623 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -58.767 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -79.711 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: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -974.916136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.916136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.916136 (E_RNA) where: Base-Base interactions energy: -558.674 where: short stacking energy: -238.615 Base-Backbone interact. energy: -0.440 local terms energy: -271.801350 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -71.667 Dist. restrs. and SS energy: -144.000 (S_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: 215 Temperature: 1.100000 Total energy: -930.831827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.831827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.431827 (E_RNA) where: Base-Base interactions energy: -539.035 where: short stacking energy: -225.311 Base-Backbone interact. energy: -2.729 local terms energy: -248.667067 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -57.541 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: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -916.041617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.041617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.641617 (E_RNA) where: Base-Base interactions energy: -550.547 where: short stacking energy: -232.715 Base-Backbone interact. energy: -3.318 local terms energy: -221.776343 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -61.766 Dist. restrs. and SS energy: -140.400 (S_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: 215 Temperature: 1.200000 Total energy: -874.159746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.159746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.759746 (E_RNA) where: Base-Base interactions energy: -511.626 where: short stacking energy: -200.523 Base-Backbone interact. energy: -1.510 local terms energy: -220.623329 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -55.745 Dist. restrs. and SS energy: -140.400 (S_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: 215 Temperature: 1.250000 Total energy: -829.202272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.202272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.602272 (E_RNA) where: Base-Base interactions energy: -484.130 where: short stacking energy: -207.126 Base-Backbone interact. energy: -0.382 local terms energy: -206.090817 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -774.556198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.556198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.356198 (E_RNA) where: Base-Base interactions energy: -435.563 where: short stacking energy: -169.297 Base-Backbone interact. energy: 0.942 local terms energy: -197.734458 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -44.201 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: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -791.839259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.839259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.439259 (E_RNA) where: Base-Base interactions energy: -439.800 where: short stacking energy: -189.408 Base-Backbone interact. energy: -0.659 local terms energy: -210.979915 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -55.426 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: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1067.670928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.670928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.270928 (E_RNA) where: Base-Base interactions energy: -638.716 where: short stacking energy: -275.333 Base-Backbone interact. energy: -1.238 local terms energy: -287.316977 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -56.398 flat angles C4'-P-C4' energy: -64.549 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -77.536 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: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1027.547506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.547506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.347506 (E_RNA) where: Base-Base interactions energy: -605.047 where: short stacking energy: -259.451 Base-Backbone interact. energy: -0.849 local terms energy: -279.452121 where: bonds (distance) C4'-P energy: -57.641 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -75.909 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1034.349413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.349413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.149413 (E_RNA) where: Base-Base interactions energy: -599.945 where: short stacking energy: -252.643 Base-Backbone interact. energy: 0.638 local terms energy: -292.842332 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -60.124 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -82.884 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: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -954.084813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.084813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.684813 (E_RNA) where: Base-Base interactions energy: -546.045 where: short stacking energy: -211.402 Base-Backbone interact. energy: -1.415 local terms energy: -266.224405 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -59.164 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -65.724 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: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -932.833609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.833609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.233609 (E_RNA) where: Base-Base interactions energy: -539.616 where: short stacking energy: -239.130 Base-Backbone interact. energy: -0.600 local terms energy: -254.016858 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -72.123 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -904.394489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.394489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.794489 (E_RNA) where: Base-Base interactions energy: -537.404 where: short stacking energy: -217.916 Base-Backbone interact. energy: -0.386 local terms energy: -228.004108 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -58.877 Dist. restrs. and SS energy: -138.600 (S_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: 216 Temperature: 1.200000 Total energy: -876.792688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.792688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.392688 (E_RNA) where: Base-Base interactions energy: -501.015 where: short stacking energy: -226.629 Base-Backbone interact. energy: -0.593 local terms energy: -234.784866 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -65.186 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: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -845.907811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.907811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.507811 (E_RNA) where: Base-Base interactions energy: -499.289 where: short stacking energy: -201.846 Base-Backbone interact. energy: 4.031 local terms energy: -210.249894 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -49.500 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: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -783.850708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.850708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.650708 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -182.280 Base-Backbone interact. energy: 0.080 local terms energy: -204.690476 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: -142.200 (S_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: 216 Temperature: 1.350000 Total energy: -787.833840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.833840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.833840 (E_RNA) where: Base-Base interactions energy: -440.616 where: short stacking energy: -180.359 Base-Backbone interact. energy: -0.239 local terms energy: -202.978420 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -41.967 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: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1061.326928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.326928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.126928 (E_RNA) where: Base-Base interactions energy: -625.285 where: short stacking energy: -271.842 Base-Backbone interact. energy: -1.160 local terms energy: -292.681563 where: bonds (distance) C4'-P energy: -56.260 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -63.998 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -75.150 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: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1043.677111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.677111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.077111 (E_RNA) where: Base-Base interactions energy: -624.283 where: short stacking energy: -251.595 Base-Backbone interact. energy: -0.537 local terms energy: -280.257210 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -44.233 tors. eta vs tors. theta energy: -74.031 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: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1045.396815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.396815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.396815 (E_RNA) where: Base-Base interactions energy: -613.677 where: short stacking energy: -264.482 Base-Backbone interact. energy: -1.604 local terms energy: -286.116072 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -61.692 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -87.876 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: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -943.969724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.969724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.569724 (E_RNA) where: Base-Base interactions energy: -547.610 where: short stacking energy: -230.186 Base-Backbone interact. energy: -0.609 local terms energy: -255.351004 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -68.329 Dist. restrs. and SS energy: -140.400 (S_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: 217 Temperature: 1.100000 Total energy: -919.404302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.404302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.204302 (E_RNA) where: Base-Base interactions energy: -522.885 where: short stacking energy: -217.289 Base-Backbone interact. energy: -1.941 local terms energy: -252.377528 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -60.677 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -63.586 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: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -899.530547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.530547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.930547 (E_RNA) where: Base-Base interactions energy: -518.334 where: short stacking energy: -217.492 Base-Backbone interact. energy: 0.299 local terms energy: -242.895865 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -60.950 Dist. restrs. and SS energy: -138.600 (S_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: 217 Temperature: 1.200000 Total energy: -884.353841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.353841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.153841 (E_RNA) where: Base-Base interactions energy: -511.038 where: short stacking energy: -212.306 Base-Backbone interact. energy: -1.274 local terms energy: -229.841515 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -57.887 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: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -811.759421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.759421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.759421 (E_RNA) where: Base-Base interactions energy: -472.883 where: short stacking energy: -189.256 Base-Backbone interact. energy: 3.414 local terms energy: -198.290648 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -44.677 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -788.389341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.389341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.989341 (E_RNA) where: Base-Base interactions energy: -458.940 where: short stacking energy: -176.965 Base-Backbone interact. energy: -0.911 local terms energy: -188.138577 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: -140.400 (S_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: 217 Temperature: 1.350000 Total energy: -780.133409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.133409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.533409 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.819 local terms energy: -216.493923 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -39.355 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: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1054.814826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.814826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.814826 (E_RNA) where: Base-Base interactions energy: -623.092 where: short stacking energy: -271.890 Base-Backbone interact. energy: -1.473 local terms energy: -286.249759 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -78.658 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: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1035.169952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.169952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.169952 (E_RNA) where: Base-Base interactions energy: -621.177 where: short stacking energy: -255.671 Base-Backbone interact. energy: -0.923 local terms energy: -269.069141 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -69.423 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1025.131217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.131217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.931217 (E_RNA) where: Base-Base interactions energy: -609.561 where: short stacking energy: -255.223 Base-Backbone interact. energy: -1.577 local terms energy: -271.792349 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -74.535 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -954.832839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.832839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.632839 (E_RNA) where: Base-Base interactions energy: -558.122 where: short stacking energy: -233.150 Base-Backbone interact. energy: 5.642 local terms energy: -260.152721 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -73.181 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: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -927.380672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.380672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.180672 (E_RNA) where: Base-Base interactions energy: -541.247 where: short stacking energy: -243.637 Base-Backbone interact. energy: -1.659 local terms energy: -242.275141 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -60.911 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -63.191 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: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -899.066249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.066249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.066249 (E_RNA) where: Base-Base interactions energy: -527.085 where: short stacking energy: -208.496 Base-Backbone interact. energy: 0.447 local terms energy: -228.428504 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -60.077 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: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -889.388909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.388909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.988909 (E_RNA) where: Base-Base interactions energy: -518.418 where: short stacking energy: -200.015 Base-Backbone interact. energy: 0.772 local terms energy: -231.343496 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -57.902 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: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -837.201098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.201098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.001098 (E_RNA) where: Base-Base interactions energy: -475.836 where: short stacking energy: -193.099 Base-Backbone interact. energy: -2.436 local terms energy: -216.728486 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -52.461 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: -142.200 (S_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: 218 Temperature: 1.300000 Total energy: -818.368548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.368548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.968548 (E_RNA) where: Base-Base interactions energy: -455.077 where: short stacking energy: -191.703 Base-Backbone interact. energy: 2.082 local terms energy: -224.973622 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -49.869 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: 218 Temperature: 1.350000 Total energy: -750.340894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.340894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.140894 (E_RNA) where: Base-Base interactions energy: -428.497 where: short stacking energy: -170.490 Base-Backbone interact. energy: 0.070 local terms energy: -179.713317 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -37.787 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: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1048.006389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.006389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.806389 (E_RNA) where: Base-Base interactions energy: -637.176 where: short stacking energy: -265.464 Base-Backbone interact. energy: -1.217 local terms energy: -267.413013 where: bonds (distance) C4'-P energy: -51.815 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -75.155 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: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1051.626951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.626951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.626951 (E_RNA) where: Base-Base interactions energy: -623.530 where: short stacking energy: -269.583 Base-Backbone interact. energy: -1.899 local terms energy: -282.197766 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -56.275 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -80.874 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1026.439823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.439823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.439823 (E_RNA) where: Base-Base interactions energy: -601.872 where: short stacking energy: -258.556 Base-Backbone interact. energy: -1.283 local terms energy: -279.284999 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -54.671 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -80.998 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: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -976.477286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.477286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.477286 (E_RNA) where: Base-Base interactions energy: -563.651 where: short stacking energy: -234.726 Base-Backbone interact. energy: -0.844 local terms energy: -267.982317 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -65.486 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: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -935.029868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.029868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.629868 (E_RNA) where: Base-Base interactions energy: -540.390 where: short stacking energy: -228.372 Base-Backbone interact. energy: -0.338 local terms energy: -253.902411 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -63.839 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -911.471369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.471369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.071369 (E_RNA) where: Base-Base interactions energy: -519.179 where: short stacking energy: -232.169 Base-Backbone interact. energy: -0.729 local terms energy: -251.163016 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -63.355 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: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -862.661165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.661165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.461165 (E_RNA) where: Base-Base interactions energy: -483.705 where: short stacking energy: -202.941 Base-Backbone interact. energy: -1.301 local terms energy: -235.455222 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -55.713 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -56.159 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: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -828.614135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.614135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.414135 (E_RNA) where: Base-Base interactions energy: -454.095 where: short stacking energy: -189.909 Base-Backbone interact. energy: 0.994 local terms energy: -233.313835 where: bonds (distance) C4'-P energy: -52.735 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -51.994 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: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -835.493584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.493584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.293584 (E_RNA) where: Base-Base interactions energy: -474.078 where: short stacking energy: -183.177 Base-Backbone interact. energy: -2.067 local terms energy: -217.148677 where: bonds (distance) C4'-P energy: -52.928 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -54.079 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: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -781.017966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.017966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.817966 (E_RNA) where: Base-Base interactions energy: -427.309 where: short stacking energy: -174.995 Base-Backbone interact. energy: 4.286 local terms energy: -215.794718 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -42.150 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: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1060.227722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.227722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.227722 (E_RNA) where: Base-Base interactions energy: -631.059 where: short stacking energy: -268.696 Base-Backbone interact. energy: -0.814 local terms energy: -284.354966 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -80.614 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: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1062.060994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.060994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.860994 (E_RNA) where: Base-Base interactions energy: -627.126 where: short stacking energy: -262.578 Base-Backbone interact. energy: -0.366 local terms energy: -292.368670 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -58.971 flat angles C4'-P-C4' energy: -65.790 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -80.770 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: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1012.110851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.110851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.710851 (E_RNA) where: Base-Base interactions energy: -595.704 where: short stacking energy: -245.205 Base-Backbone interact. energy: -0.630 local terms energy: -275.376682 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -55.682 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -75.924 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: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -978.638104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.638104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.638104 (E_RNA) where: Base-Base interactions energy: -582.051 where: short stacking energy: -239.634 Base-Backbone interact. energy: -0.966 local terms energy: -251.621016 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -70.819 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: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -905.548897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.548897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.348897 (E_RNA) where: Base-Base interactions energy: -511.641 where: short stacking energy: -211.806 Base-Backbone interact. energy: -0.909 local terms energy: -250.798693 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -59.259 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -61.700 Dist. restrs. and SS energy: -142.200 (S_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: 220 Temperature: 1.150000 Total energy: -927.186569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.186569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.586569 (E_RNA) where: Base-Base interactions energy: -557.109 where: short stacking energy: -233.062 Base-Backbone interact. energy: 1.410 local terms energy: -232.887803 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -67.781 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -882.683530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.683530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.483530 (E_RNA) where: Base-Base interactions energy: -517.869 where: short stacking energy: -217.944 Base-Backbone interact. energy: 0.087 local terms energy: -231.701931 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -55.714 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -853.530973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.530973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.330973 (E_RNA) where: Base-Base interactions energy: -473.753 where: short stacking energy: -183.770 Base-Backbone interact. energy: -0.840 local terms energy: -236.737308 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -55.195 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: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -764.560277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.560277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.560277 (E_RNA) where: Base-Base interactions energy: -399.831 where: short stacking energy: -163.698 Base-Backbone interact. energy: 0.430 local terms energy: -230.159642 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -31.179 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: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -764.459946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.459946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.859946 (E_RNA) where: Base-Base interactions energy: -427.402 where: short stacking energy: -155.771 Base-Backbone interact. energy: 1.597 local terms energy: -200.054452 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1070.777628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.777628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.777628 (E_RNA) where: Base-Base interactions energy: -632.692 where: short stacking energy: -267.922 Base-Backbone interact. energy: -1.562 local terms energy: -292.523383 where: bonds (distance) C4'-P energy: -59.506 bonds (distance) P-C4' energy: -59.296 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -76.112 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: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1033.948902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.948902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.748902 (E_RNA) where: Base-Base interactions energy: -607.500 where: short stacking energy: -259.398 Base-Backbone interact. energy: 0.078 local terms energy: -284.326620 where: bonds (distance) C4'-P energy: -56.718 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -76.933 Dist. restrs. and SS energy: -142.200 (S_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: 221 Temperature: 1.000000 Total energy: -1021.927182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.927182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.527182 (E_RNA) where: Base-Base interactions energy: -611.780 where: short stacking energy: -252.826 Base-Backbone interact. energy: 0.956 local terms energy: -270.703969 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -77.081 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -986.015947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.015947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.615947 (E_RNA) where: Base-Base interactions energy: -569.854 where: short stacking energy: -228.979 Base-Backbone interact. energy: -2.346 local terms energy: -273.415977 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -71.086 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: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -906.254400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.254400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.254400 (E_RNA) where: Base-Base interactions energy: -514.277 where: short stacking energy: -225.537 Base-Backbone interact. energy: -0.542 local terms energy: -247.435775 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -58.536 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: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -931.517778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.517778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.117778 (E_RNA) where: Base-Base interactions energy: -538.753 where: short stacking energy: -209.172 Base-Backbone interact. energy: -1.902 local terms energy: -250.462561 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -62.646 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -68.421 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: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -906.522359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.522359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.322359 (E_RNA) where: Base-Base interactions energy: -505.622 where: short stacking energy: -219.401 Base-Backbone interact. energy: -0.967 local terms energy: -257.732968 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -66.181 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: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -863.408747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.408747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.408747 (E_RNA) where: Base-Base interactions energy: -482.715 where: short stacking energy: -208.055 Base-Backbone interact. energy: -0.332 local terms energy: -236.361292 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -53.661 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: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -785.551265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.551265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.551265 (E_RNA) where: Base-Base interactions energy: -457.141 where: short stacking energy: -184.106 Base-Backbone interact. energy: 0.427 local terms energy: -184.837578 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -59.022 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -39.176 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: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -757.700571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.700571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.500571 (E_RNA) where: Base-Base interactions energy: -445.520 where: short stacking energy: -174.421 Base-Backbone interact. energy: 3.114 local terms energy: -173.093665 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -39.012 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: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1054.824992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.824992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.824992 (E_RNA) where: Base-Base interactions energy: -613.519 where: short stacking energy: -257.572 Base-Backbone interact. energy: -0.163 local terms energy: -297.143016 where: bonds (distance) C4'-P energy: -64.840 bonds (distance) P-C4' energy: -60.030 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -77.424 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1046.386447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.386447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.386447 (E_RNA) where: Base-Base interactions energy: -628.349 where: short stacking energy: -268.920 Base-Backbone interact. energy: -0.885 local terms energy: -273.152332 where: bonds (distance) C4'-P energy: -61.389 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -78.175 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: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -994.634378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.634378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.234378 (E_RNA) where: Base-Base interactions energy: -596.148 where: short stacking energy: -246.801 Base-Backbone interact. energy: -2.682 local terms energy: -255.405298 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -73.038 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: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1010.994989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.994989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.794989 (E_RNA) where: Base-Base interactions energy: -596.280 where: short stacking energy: -258.509 Base-Backbone interact. energy: -1.194 local terms energy: -271.320588 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -63.355 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -78.449 Dist. restrs. and SS energy: -142.200 (S_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: 222 Temperature: 1.100000 Total energy: -925.516753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.516753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.316753 (E_RNA) where: Base-Base interactions energy: -523.897 where: short stacking energy: -229.510 Base-Backbone interact. energy: -0.225 local terms energy: -259.193835 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -67.572 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -901.329060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.329060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.129060 (E_RNA) where: Base-Base interactions energy: -508.706 where: short stacking energy: -214.501 Base-Backbone interact. energy: -1.601 local terms energy: -248.822172 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -64.232 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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -923.922363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.922363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.522363 (E_RNA) where: Base-Base interactions energy: -527.327 where: short stacking energy: -233.421 Base-Backbone interact. energy: -0.720 local terms energy: -255.475625 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -68.294 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: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -815.796064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.796064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.596064 (E_RNA) where: Base-Base interactions energy: -462.091 where: short stacking energy: -190.251 Base-Backbone interact. energy: 0.357 local terms energy: -211.862617 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -808.764579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.764579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.564579 (E_RNA) where: Base-Base interactions energy: -465.506 where: short stacking energy: -179.504 Base-Backbone interact. energy: -1.395 local terms energy: -208.663067 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -51.726 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: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -759.953415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.953415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.353415 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -165.276 Base-Backbone interact. energy: 1.224 local terms energy: -203.119856 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -1051.076012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.076012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.676012 (E_RNA) where: Base-Base interactions energy: -623.522 where: short stacking energy: -262.532 Base-Backbone interact. energy: -1.668 local terms energy: -285.486770 where: bonds (distance) C4'-P energy: -55.912 bonds (distance) P-C4' energy: -55.180 flat angles C4'-P-C4' energy: -63.467 flat angles P-C4'-P energy: -42.546 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: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1031.148593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.148593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.948593 (E_RNA) where: Base-Base interactions energy: -598.541 where: short stacking energy: -262.022 Base-Backbone interact. energy: 0.406 local terms energy: -290.813891 where: bonds (distance) C4'-P energy: -59.348 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -62.596 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -79.418 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: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1015.016253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.016253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.616253 (E_RNA) where: Base-Base interactions energy: -587.843 where: short stacking energy: -248.800 Base-Backbone interact. energy: -0.112 local terms energy: -286.660613 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -61.614 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -80.142 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: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1014.264461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.264461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.264461 (E_RNA) where: Base-Base interactions energy: -609.550 where: short stacking energy: -272.635 Base-Backbone interact. energy: 2.002 local terms energy: -262.716423 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -59.446 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -79.260 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -957.525820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.525820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.325820 (E_RNA) where: Base-Base interactions energy: -563.049 where: short stacking energy: -245.471 Base-Backbone interact. energy: 0.762 local terms energy: -253.038651 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -74.017 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -895.920304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.920304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.320304 (E_RNA) where: Base-Base interactions energy: -514.654 where: short stacking energy: -220.439 Base-Backbone interact. energy: -1.661 local terms energy: -241.004903 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -63.783 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -878.053067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.053067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.853067 (E_RNA) where: Base-Base interactions energy: -510.541 where: short stacking energy: -214.494 Base-Backbone interact. energy: -2.833 local terms energy: -222.478734 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -67.083 Dist. restrs. and SS energy: -142.200 (S_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: 223 Temperature: 1.250000 Total energy: -800.642116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.642116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.642116 (E_RNA) where: Base-Base interactions energy: -462.890 where: short stacking energy: -182.045 Base-Backbone interact. energy: -0.930 local terms energy: -201.821311 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -786.884795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.884795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.684795 (E_RNA) where: Base-Base interactions energy: -439.509 where: short stacking energy: -186.394 Base-Backbone interact. energy: -0.788 local terms energy: -204.388002 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -43.442 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: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -804.496626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.496626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.096626 (E_RNA) where: Base-Base interactions energy: -449.865 where: short stacking energy: -184.749 Base-Backbone interact. energy: -0.179 local terms energy: -214.053251 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -54.653 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1059.166405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.166405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.166405 (E_RNA) where: Base-Base interactions energy: -619.569 where: short stacking energy: -266.620 Base-Backbone interact. energy: -0.983 local terms energy: -294.614499 where: bonds (distance) C4'-P energy: -56.762 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -80.645 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: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1032.659504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.659504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.659504 (E_RNA) where: Base-Base interactions energy: -609.741 where: short stacking energy: -260.167 Base-Backbone interact. energy: 0.090 local terms energy: -279.008626 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -64.363 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -67.554 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1014.217457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.217457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.017457 (E_RNA) where: Base-Base interactions energy: -603.178 where: short stacking energy: -250.641 Base-Backbone interact. energy: -1.265 local terms energy: -267.574255 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -76.972 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: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1000.375557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.375557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.975557 (E_RNA) where: Base-Base interactions energy: -586.868 where: short stacking energy: -253.026 Base-Backbone interact. energy: -0.912 local terms energy: -272.196064 where: bonds (distance) C4'-P energy: -60.036 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -77.025 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: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -943.820040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.820040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.620040 (E_RNA) where: Base-Base interactions energy: -541.256 where: short stacking energy: -220.862 Base-Backbone interact. energy: -0.218 local terms energy: -260.145360 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -68.601 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: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -902.028141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.028141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.428141 (E_RNA) where: Base-Base interactions energy: -529.619 where: short stacking energy: -224.116 Base-Backbone interact. energy: 0.085 local terms energy: -233.893316 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -61.387 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -894.553714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.553714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.353714 (E_RNA) where: Base-Base interactions energy: -524.932 where: short stacking energy: -224.133 Base-Backbone interact. energy: -1.377 local terms energy: -226.044992 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -58.716 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: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -771.016672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.016672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.216672 (E_RNA) where: Base-Base interactions energy: -423.637 where: short stacking energy: -172.710 Base-Backbone interact. energy: -0.523 local terms energy: -210.056416 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -775.444427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.444427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.044427 (E_RNA) where: Base-Base interactions energy: -432.487 where: short stacking energy: -180.835 Base-Backbone interact. energy: -0.774 local terms energy: -201.783733 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -50.102 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: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -777.758360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.758360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.158360 (E_RNA) where: Base-Base interactions energy: -429.902 where: short stacking energy: -172.880 Base-Backbone interact. energy: -0.474 local terms energy: -208.782193 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1061.186361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.186361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.186361 (E_RNA) where: Base-Base interactions energy: -621.394 where: short stacking energy: -268.648 Base-Backbone interact. energy: -1.472 local terms energy: -294.319673 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -79.766 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: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1050.548480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.548480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.548480 (E_RNA) where: Base-Base interactions energy: -613.074 where: short stacking energy: -256.008 Base-Backbone interact. energy: -1.495 local terms energy: -291.980083 where: bonds (distance) C4'-P energy: -53.467 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -65.811 flat angles P-C4'-P energy: -44.930 tors. eta vs tors. theta energy: -75.384 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: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1007.673947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.673947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.473947 (E_RNA) where: Base-Base interactions energy: -605.560 where: short stacking energy: -245.684 Base-Backbone interact. energy: 1.431 local terms energy: -261.345028 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -73.592 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: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -978.806168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.806168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.206168 (E_RNA) where: Base-Base interactions energy: -562.771 where: short stacking energy: -223.914 Base-Backbone interact. energy: -0.708 local terms energy: -276.726964 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -60.342 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -75.250 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -954.678481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.678481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.078481 (E_RNA) where: Base-Base interactions energy: -545.471 where: short stacking energy: -244.339 Base-Backbone interact. energy: -1.734 local terms energy: -268.872937 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -70.394 Dist. restrs. and SS energy: -138.600 (S_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: 225 Temperature: 1.150000 Total energy: -887.425166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.425166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.425166 (E_RNA) where: Base-Base interactions energy: -500.614 where: short stacking energy: -199.374 Base-Backbone interact. energy: -1.007 local terms energy: -241.804315 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -61.183 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: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -870.374965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.374965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.974965 (E_RNA) where: Base-Base interactions energy: -519.685 where: short stacking energy: -214.179 Base-Backbone interact. energy: -0.865 local terms energy: -209.425172 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -53.501 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: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -816.368835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.368835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.368835 (E_RNA) where: Base-Base interactions energy: -455.584 where: short stacking energy: -202.402 Base-Backbone interact. energy: 2.457 local terms energy: -228.241668 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -56.641 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -753.688650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.688650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.288650 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.455 local terms energy: -204.741748 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -769.669210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.669210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.669210 (E_RNA) where: Base-Base interactions energy: -445.121 where: short stacking energy: -183.881 Base-Backbone interact. energy: 0.482 local terms energy: -190.030076 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1054.469881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.469881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.469881 (E_RNA) where: Base-Base interactions energy: -624.984 where: short stacking energy: -269.769 Base-Backbone interact. energy: -1.670 local terms energy: -283.815804 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -58.169 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -70.176 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: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1051.665596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.665596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.665596 (E_RNA) where: Base-Base interactions energy: -621.391 where: short stacking energy: -253.857 Base-Backbone interact. energy: -1.150 local terms energy: -285.124654 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -83.340 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: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -997.425597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.425597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.425597 (E_RNA) where: Base-Base interactions energy: -597.013 where: short stacking energy: -246.393 Base-Backbone interact. energy: -0.559 local terms energy: -255.853027 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -73.819 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: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1001.578929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.578929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.578929 (E_RNA) where: Base-Base interactions energy: -594.986 where: short stacking energy: -239.122 Base-Backbone interact. energy: -0.303 local terms energy: -262.290259 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -59.174 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -65.254 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -982.094396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.094396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.894396 (E_RNA) where: Base-Base interactions energy: -582.421 where: short stacking energy: -246.262 Base-Backbone interact. energy: -1.788 local terms energy: -255.685753 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -58.951 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -74.226 Dist. restrs. and SS energy: -142.200 (S_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: 226 Temperature: 1.150000 Total energy: -886.263604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.263604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.663604 (E_RNA) where: Base-Base interactions energy: -506.540 where: short stacking energy: -223.597 Base-Backbone interact. energy: 0.237 local terms energy: -241.361005 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -62.423 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -59.282 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: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -853.371373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.371373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.371373 (E_RNA) where: Base-Base interactions energy: -472.802 where: short stacking energy: -208.547 Base-Backbone interact. energy: -0.629 local terms energy: -235.940513 where: bonds (distance) C4'-P energy: -51.178 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -58.385 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: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -836.358906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.358906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.758906 (E_RNA) where: Base-Base interactions energy: -477.564 where: short stacking energy: -192.963 Base-Backbone interact. energy: 0.377 local terms energy: -220.571948 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -805.836632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.836632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.036632 (E_RNA) where: Base-Base interactions energy: -437.302 where: short stacking energy: -174.662 Base-Backbone interact. energy: -1.369 local terms energy: -230.365535 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: -136.800 (S_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: 226 Temperature: 1.350000 Total energy: -795.117279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.117279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.917279 (E_RNA) where: Base-Base interactions energy: -453.863 where: short stacking energy: -185.289 Base-Backbone interact. energy: -0.695 local terms energy: -198.358688 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -49.453 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: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1058.120346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.120346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.120346 (E_RNA) where: Base-Base interactions energy: -628.973 where: short stacking energy: -272.359 Base-Backbone interact. energy: -2.439 local terms energy: -282.708667 where: bonds (distance) C4'-P energy: -58.328 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -47.514 tors. eta vs tors. theta energy: -66.131 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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1041.066927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.066927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.066927 (E_RNA) where: Base-Base interactions energy: -614.765 where: short stacking energy: -257.697 Base-Backbone interact. energy: 0.141 local terms energy: -282.443444 where: bonds (distance) C4'-P energy: -60.096 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -72.908 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: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -984.670504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.670504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.470504 (E_RNA) where: Base-Base interactions energy: -574.057 where: short stacking energy: -234.587 Base-Backbone interact. energy: -0.729 local terms energy: -267.683850 where: bonds (distance) C4'-P energy: -53.270 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -64.871 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: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -999.087643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.087643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.487643 (E_RNA) where: Base-Base interactions energy: -582.566 where: short stacking energy: -249.422 Base-Backbone interact. energy: 1.782 local terms energy: -279.702932 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -74.890 Dist. restrs. and SS energy: -138.600 (S_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: 227 Temperature: 1.100000 Total energy: -984.332189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.332189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.132189 (E_RNA) where: Base-Base interactions energy: -577.811 where: short stacking energy: -249.151 Base-Backbone interact. energy: 0.651 local terms energy: -264.972823 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -80.136 Dist. restrs. and SS energy: -142.200 (S_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: 227 Temperature: 1.150000 Total energy: -856.290744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.290744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.090744 (E_RNA) where: Base-Base interactions energy: -474.174 where: short stacking energy: -196.793 Base-Backbone interact. energy: -0.555 local terms energy: -239.361848 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -55.260 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: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -856.074625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.074625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.674625 (E_RNA) where: Base-Base interactions energy: -481.037 where: short stacking energy: -198.112 Base-Backbone interact. energy: 0.145 local terms energy: -234.783066 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -54.131 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: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -834.819618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.819618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.819618 (E_RNA) where: Base-Base interactions energy: -464.884 where: short stacking energy: -180.115 Base-Backbone interact. energy: -1.580 local terms energy: -224.355096 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -57.081 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: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -830.113066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.113066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.713066 (E_RNA) where: Base-Base interactions energy: -456.800 where: short stacking energy: -185.944 Base-Backbone interact. energy: -1.185 local terms energy: -231.728733 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -35.473 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: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -757.405393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.405393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.205393 (E_RNA) where: Base-Base interactions energy: -413.153 where: short stacking energy: -153.105 Base-Backbone interact. energy: 2.838 local terms energy: -204.890570 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -38.184 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: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1080.240290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.240290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.840290 (E_RNA) where: Base-Base interactions energy: -657.326 where: short stacking energy: -278.087 Base-Backbone interact. energy: -1.460 local terms energy: -281.054481 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -61.177 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -75.214 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1028.371048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.371048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.371048 (E_RNA) where: Base-Base interactions energy: -603.319 where: short stacking energy: -246.772 Base-Backbone interact. energy: 0.709 local terms energy: -281.761107 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -58.810 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -73.961 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: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1012.075923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.075923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.675923 (E_RNA) where: Base-Base interactions energy: -603.619 where: short stacking energy: -236.934 Base-Backbone interact. energy: -0.835 local terms energy: -267.222077 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -72.757 Dist. restrs. and SS energy: -140.400 (S_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: 228 Temperature: 1.050000 Total energy: -973.165894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.165894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.165894 (E_RNA) where: Base-Base interactions energy: -557.539 where: short stacking energy: -239.066 Base-Backbone interact. energy: -0.410 local terms energy: -271.217030 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -60.139 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -70.828 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: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -976.505982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.505982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.905982 (E_RNA) where: Base-Base interactions energy: -582.657 where: short stacking energy: -252.354 Base-Backbone interact. energy: -0.659 local terms energy: -254.590025 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -71.362 Dist. restrs. and SS energy: -138.600 (S_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: 228 Temperature: 1.150000 Total energy: -894.355766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.355766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.155766 (E_RNA) where: Base-Base interactions energy: -513.537 where: short stacking energy: -212.940 Base-Backbone interact. energy: -0.112 local terms energy: -238.507245 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -61.665 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -896.895347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.895347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.695347 (E_RNA) where: Base-Base interactions energy: -526.840 where: short stacking energy: -219.725 Base-Backbone interact. energy: -1.459 local terms energy: -226.396800 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -63.314 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: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -854.933074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.933074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.733074 (E_RNA) where: Base-Base interactions energy: -483.750 where: short stacking energy: -193.763 Base-Backbone interact. energy: -0.139 local terms energy: -228.844537 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -55.655 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: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -834.617785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.617785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.017785 (E_RNA) where: Base-Base interactions energy: -461.502 where: short stacking energy: -194.200 Base-Backbone interact. energy: -1.087 local terms energy: -233.428526 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -61.480 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: 228 Temperature: 1.350000 Total energy: -779.228067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.228067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.428067 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.288 local terms energy: -200.800383 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -37.669 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: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1067.807606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.807606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.807606 (E_RNA) where: Base-Base interactions energy: -645.624 where: short stacking energy: -279.046 Base-Backbone interact. energy: -1.812 local terms energy: -276.371986 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -83.010 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1042.536433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.536433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.536433 (E_RNA) where: Base-Base interactions energy: -623.689 where: short stacking energy: -260.295 Base-Backbone interact. energy: 0.521 local terms energy: -275.368270 where: bonds (distance) C4'-P energy: -58.835 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -56.824 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -75.769 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1025.377010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.377010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.977010 (E_RNA) where: Base-Base interactions energy: -604.888 where: short stacking energy: -269.260 Base-Backbone interact. energy: 0.699 local terms energy: -280.788409 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -64.558 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -80.206 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: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -981.713651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.713651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.113651 (E_RNA) where: Base-Base interactions energy: -568.472 where: short stacking energy: -239.061 Base-Backbone interact. energy: 0.071 local terms energy: -274.712857 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -59.377 flat angles C4'-P-C4' energy: -59.670 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -66.567 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -969.480825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.480825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.480825 (E_RNA) where: Base-Base interactions energy: -559.015 where: short stacking energy: -249.449 Base-Backbone interact. energy: -0.641 local terms energy: -265.824209 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -70.224 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: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -914.223132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.223132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.223132 (E_RNA) where: Base-Base interactions energy: -521.070 where: short stacking energy: -223.055 Base-Backbone interact. energy: 0.038 local terms energy: -249.191129 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -59.896 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: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -875.929515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.929515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.129515 (E_RNA) where: Base-Base interactions energy: -503.071 where: short stacking energy: -218.487 Base-Backbone interact. energy: -1.730 local terms energy: -234.329064 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -63.141 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -828.751251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.751251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.151251 (E_RNA) where: Base-Base interactions energy: -464.830 where: short stacking energy: -188.624 Base-Backbone interact. energy: 0.019 local terms energy: -225.340232 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -808.505434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.505434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.305434 (E_RNA) where: Base-Base interactions energy: -446.842 where: short stacking energy: -182.392 Base-Backbone interact. energy: 0.631 local terms energy: -220.094210 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -55.224 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -778.584815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.584815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.784815 (E_RNA) where: Base-Base interactions energy: -423.620 where: short stacking energy: -164.788 Base-Backbone interact. energy: 0.112 local terms energy: -218.276500 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1063.282360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.282360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.282360 (E_RNA) where: Base-Base interactions energy: -632.600 where: short stacking energy: -266.954 Base-Backbone interact. energy: -2.683 local terms energy: -283.999784 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -79.933 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1048.966016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.966016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.966016 (E_RNA) where: Base-Base interactions energy: -604.693 where: short stacking energy: -249.659 Base-Backbone interact. energy: -1.975 local terms energy: -298.298505 where: bonds (distance) C4'-P energy: -58.531 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -64.425 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -74.559 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: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1025.712790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.712790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.712790 (E_RNA) where: Base-Base interactions energy: -610.240 where: short stacking energy: -260.364 Base-Backbone interact. energy: -0.927 local terms energy: -270.545561 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -76.831 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: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -981.716879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.716879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.516879 (E_RNA) where: Base-Base interactions energy: -591.710 where: short stacking energy: -249.084 Base-Backbone interact. energy: -1.214 local terms energy: -246.592785 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -68.896 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: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -951.278503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.278503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.078503 (E_RNA) where: Base-Base interactions energy: -554.436 where: short stacking energy: -238.080 Base-Backbone interact. energy: -0.295 local terms energy: -254.346974 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -67.462 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: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -937.833460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.833460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.833460 (E_RNA) where: Base-Base interactions energy: -546.896 where: short stacking energy: -229.756 Base-Backbone interact. energy: -1.930 local terms energy: -245.007413 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -56.990 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -64.839 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: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -849.579872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.579872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.979872 (E_RNA) where: Base-Base interactions energy: -472.029 where: short stacking energy: -202.629 Base-Backbone interact. energy: -1.142 local terms energy: -237.809303 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -58.416 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -818.526036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.526036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.326036 (E_RNA) where: Base-Base interactions energy: -466.207 where: short stacking energy: -193.921 Base-Backbone interact. energy: -0.127 local terms energy: -209.992436 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -46.478 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: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -783.476215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.476215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.876215 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.108 local terms energy: -213.757438 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -779.652848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.652848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.452848 (E_RNA) where: Base-Base interactions energy: -426.200 where: short stacking energy: -176.217 Base-Backbone interact. energy: 0.237 local terms energy: -211.490491 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -43.646 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: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1063.379575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.379575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.179575 (E_RNA) where: Base-Base interactions energy: -645.714 where: short stacking energy: -275.061 Base-Backbone interact. energy: -0.374 local terms energy: -275.091969 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -77.994 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: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1056.556540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.556540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.356540 (E_RNA) where: Base-Base interactions energy: -634.023 where: short stacking energy: -267.339 Base-Backbone interact. energy: 1.081 local terms energy: -281.413878 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -64.901 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -77.617 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: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1021.935335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.935335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.735335 (E_RNA) where: Base-Base interactions energy: -625.734 where: short stacking energy: -271.419 Base-Backbone interact. energy: -0.274 local terms energy: -253.726593 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -69.918 Dist. restrs. and SS energy: -142.200 (S_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: 231 Temperature: 1.050000 Total energy: -996.436048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.436048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.436048 (E_RNA) where: Base-Base interactions energy: -590.402 where: short stacking energy: -232.270 Base-Backbone interact. energy: -1.114 local terms energy: -260.920141 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -70.039 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: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -978.299642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.299642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.299642 (E_RNA) where: Base-Base interactions energy: -575.603 where: short stacking energy: -246.092 Base-Backbone interact. energy: -1.275 local terms energy: -257.421310 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -70.482 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: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -892.404919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.404919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.004919 (E_RNA) where: Base-Base interactions energy: -505.770 where: short stacking energy: -226.463 Base-Backbone interact. energy: -0.588 local terms energy: -245.647076 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -61.780 Dist. restrs. and SS energy: -140.400 (S_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: 231 Temperature: 1.200000 Total energy: -878.958310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.958310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.958310 (E_RNA) where: Base-Base interactions energy: -505.773 where: short stacking energy: -209.523 Base-Backbone interact. energy: -0.437 local terms energy: -228.748941 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -65.342 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: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -778.557368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.557368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.957368 (E_RNA) where: Base-Base interactions energy: -430.596 where: short stacking energy: -180.547 Base-Backbone interact. energy: -0.629 local terms energy: -208.733167 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -45.435 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: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -792.105785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.105785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.705785 (E_RNA) where: Base-Base interactions energy: -440.210 where: short stacking energy: -184.069 Base-Backbone interact. energy: -0.505 local terms energy: -219.990871 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -798.041280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.041280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.441280 (E_RNA) where: Base-Base interactions energy: -433.836 where: short stacking energy: -166.676 Base-Backbone interact. energy: -2.316 local terms energy: -223.289320 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1064.161995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.161995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.761995 (E_RNA) where: Base-Base interactions energy: -632.397 where: short stacking energy: -263.975 Base-Backbone interact. energy: -1.689 local terms energy: -289.676495 where: bonds (distance) C4'-P energy: -56.830 bonds (distance) P-C4' energy: -55.902 flat angles C4'-P-C4' energy: -58.669 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -80.103 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1063.266968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.266968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.266968 (E_RNA) where: Base-Base interactions energy: -617.892 where: short stacking energy: -273.092 Base-Backbone interact. energy: -1.951 local terms energy: -299.424737 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -62.647 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -83.510 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1024.212037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.212037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.212037 (E_RNA) where: Base-Base interactions energy: -623.824 where: short stacking energy: -256.058 Base-Backbone interact. energy: -0.626 local terms energy: -255.762019 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -74.314 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: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -986.147299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.147299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.547299 (E_RNA) where: Base-Base interactions energy: -575.300 where: short stacking energy: -239.729 Base-Backbone interact. energy: -0.678 local terms energy: -271.568924 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -60.553 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -66.192 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -965.333367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.333367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.333367 (E_RNA) where: Base-Base interactions energy: -568.644 where: short stacking energy: -233.532 Base-Backbone interact. energy: 0.260 local terms energy: -252.949235 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -40.526 tors. eta vs tors. theta energy: -66.874 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -872.068233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.068233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.268233 (E_RNA) where: Base-Base interactions energy: -502.484 where: short stacking energy: -209.671 Base-Backbone interact. energy: 1.984 local terms energy: -234.768861 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -54.491 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -801.187619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.187619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.787619 (E_RNA) where: Base-Base interactions energy: -442.300 where: short stacking energy: -177.587 Base-Backbone interact. energy: -0.853 local terms energy: -217.634780 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -44.151 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: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -882.737633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.737633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.537633 (E_RNA) where: Base-Base interactions energy: -500.409 where: short stacking energy: -207.606 Base-Backbone interact. energy: 0.984 local terms energy: -241.112415 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -61.355 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: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -766.445060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.445060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.245060 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -173.018 Base-Backbone interact. energy: -1.918 local terms energy: -199.893289 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -39.399 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: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -772.119349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.119349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.319349 (E_RNA) where: Base-Base interactions energy: -440.142 where: short stacking energy: -182.019 Base-Backbone interact. energy: 0.531 local terms energy: -195.708271 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1059.179668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.179668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.179668 (E_RNA) where: Base-Base interactions energy: -616.422 where: short stacking energy: -259.844 Base-Backbone interact. energy: -0.816 local terms energy: -297.941953 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -55.257 flat angles C4'-P-C4' energy: -65.051 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -78.878 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1038.929822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.929822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.529822 (E_RNA) where: Base-Base interactions energy: -606.213 where: short stacking energy: -256.970 Base-Backbone interact. energy: -1.813 local terms energy: -290.504285 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -58.299 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -80.301 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1028.871031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.871031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.871031 (E_RNA) where: Base-Base interactions energy: -593.384 where: short stacking energy: -257.068 Base-Backbone interact. energy: -2.418 local terms energy: -289.069335 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -61.101 flat angles C4'-P-C4' energy: -64.194 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -70.223 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: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1003.081322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.081322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.081322 (E_RNA) where: Base-Base interactions energy: -592.300 where: short stacking energy: -253.340 Base-Backbone interact. energy: -0.389 local terms energy: -266.391777 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -85.146 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: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -952.537105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.537105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.737105 (E_RNA) where: Base-Base interactions energy: -554.038 where: short stacking energy: -222.453 Base-Backbone interact. energy: -1.011 local terms energy: -260.687992 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -65.180 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -884.849148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.849148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.649148 (E_RNA) where: Base-Base interactions energy: -494.833 where: short stacking energy: -204.434 Base-Backbone interact. energy: 0.987 local terms energy: -248.803475 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -56.578 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: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -839.653597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.653597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.453597 (E_RNA) where: Base-Base interactions energy: -469.317 where: short stacking energy: -177.320 Base-Backbone interact. energy: -0.573 local terms energy: -227.563475 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -58.144 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -42.199 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: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -844.742878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.742878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.742878 (E_RNA) where: Base-Base interactions energy: -470.676 where: short stacking energy: -197.740 Base-Backbone interact. energy: -0.439 local terms energy: -229.627868 where: bonds (distance) C4'-P energy: -54.427 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -55.637 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -789.509619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.509619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.509619 (E_RNA) where: Base-Base interactions energy: -433.751 where: short stacking energy: -189.329 Base-Backbone interact. energy: -1.493 local terms energy: -210.265750 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -44.708 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: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -789.740334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.740334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.940334 (E_RNA) where: Base-Base interactions energy: -433.202 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.712 local terms energy: -219.026517 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1067.966658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.966658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.566658 (E_RNA) where: Base-Base interactions energy: -628.568 where: short stacking energy: -270.775 Base-Backbone interact. energy: -0.374 local terms energy: -298.624366 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -60.296 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -78.530 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: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1026.043125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.043125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.043125 (E_RNA) where: Base-Base interactions energy: -604.539 where: short stacking energy: -254.979 Base-Backbone interact. energy: -1.050 local terms energy: -276.454367 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -72.929 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: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1000.604138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.604138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.404138 (E_RNA) where: Base-Base interactions energy: -583.256 where: short stacking energy: -253.782 Base-Backbone interact. energy: -0.696 local terms energy: -274.452464 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -60.567 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -79.605 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: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1022.347404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.347404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.147404 (E_RNA) where: Base-Base interactions energy: -601.408 where: short stacking energy: -264.099 Base-Backbone interact. energy: -0.728 local terms energy: -278.011084 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -64.279 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -78.420 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: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -958.514621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.514621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.514621 (E_RNA) where: Base-Base interactions energy: -555.886 where: short stacking energy: -219.911 Base-Backbone interact. energy: 1.165 local terms energy: -259.793770 where: bonds (distance) C4'-P energy: -54.377 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -63.929 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: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -894.077710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.077710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.077710 (E_RNA) where: Base-Base interactions energy: -500.675 where: short stacking energy: -221.121 Base-Backbone interact. energy: -0.562 local terms energy: -248.840535 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -59.214 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -58.552 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: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -862.632294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.632294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.232294 (E_RNA) where: Base-Base interactions energy: -499.512 where: short stacking energy: -218.785 Base-Backbone interact. energy: -0.289 local terms energy: -222.431677 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -60.073 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: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -839.603715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.603715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.403715 (E_RNA) where: Base-Base interactions energy: -465.070 where: short stacking energy: -180.951 Base-Backbone interact. energy: 4.791 local terms energy: -237.125096 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -60.183 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: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -782.488358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.488358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.088358 (E_RNA) where: Base-Base interactions energy: -448.180 where: short stacking energy: -167.622 Base-Backbone interact. energy: -2.846 local terms energy: -191.061487 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: -140.400 (S_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: 234 Temperature: 1.350000 Total energy: -762.146657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.146657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.746657 (E_RNA) where: Base-Base interactions energy: -397.454 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.646 local terms energy: -223.647091 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1052.742049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.742049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.542049 (E_RNA) where: Base-Base interactions energy: -620.970 where: short stacking energy: -261.687 Base-Backbone interact. energy: -1.644 local terms energy: -287.927995 where: bonds (distance) C4'-P energy: -56.220 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -58.988 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -81.784 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: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1017.778225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.778225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.778225 (E_RNA) where: Base-Base interactions energy: -596.393 where: short stacking energy: -260.707 Base-Backbone interact. energy: 2.529 local terms energy: -279.914421 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -62.159 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -78.775 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: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1025.273353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.273353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.873353 (E_RNA) where: Base-Base interactions energy: -605.663 where: short stacking energy: -244.078 Base-Backbone interact. energy: -1.317 local terms energy: -277.893919 where: bonds (distance) C4'-P energy: -57.619 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -77.235 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: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -993.883553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.883553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.683553 (E_RNA) where: Base-Base interactions energy: -602.688 where: short stacking energy: -252.197 Base-Backbone interact. energy: -0.966 local terms energy: -248.030371 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -68.139 Dist. restrs. and SS energy: -142.200 (S_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: 235 Temperature: 1.100000 Total energy: -965.501865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.501865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.101865 (E_RNA) where: Base-Base interactions energy: -563.379 where: short stacking energy: -232.829 Base-Backbone interact. energy: -1.034 local terms energy: -260.688290 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -75.415 Dist. restrs. and SS energy: -140.400 (S_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: 235 Temperature: 1.150000 Total energy: -923.707628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.707628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.507628 (E_RNA) where: Base-Base interactions energy: -527.397 where: short stacking energy: -227.052 Base-Backbone interact. energy: -1.161 local terms energy: -252.949986 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -66.630 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: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -888.374695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.374695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.374695 (E_RNA) where: Base-Base interactions energy: -519.122 where: short stacking energy: -219.861 Base-Backbone interact. energy: -0.926 local terms energy: -224.326186 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -57.972 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -804.678601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.678601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.678601 (E_RNA) where: Base-Base interactions energy: -457.710 where: short stacking energy: -189.182 Base-Backbone interact. energy: 1.222 local terms energy: -204.190826 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -41.628 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: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -823.998513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.998513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.998513 (E_RNA) where: Base-Base interactions energy: -484.085 where: short stacking energy: -182.202 Base-Backbone interact. energy: 7.631 local terms energy: -203.544004 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -44.458 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: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -795.533081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.533081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.133081 (E_RNA) where: Base-Base interactions energy: -460.489 where: short stacking energy: -177.229 Base-Backbone interact. energy: -2.022 local terms energy: -192.622024 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1045.088209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.088209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.088209 (E_RNA) where: Base-Base interactions energy: -611.298 where: short stacking energy: -266.518 Base-Backbone interact. energy: -0.899 local terms energy: -288.891683 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -78.696 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: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1053.951423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.951423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.951423 (E_RNA) where: Base-Base interactions energy: -623.421 where: short stacking energy: -275.442 Base-Backbone interact. energy: -2.002 local terms energy: -284.527970 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -65.715 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -79.130 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1008.806000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.806000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.206000 (E_RNA) where: Base-Base interactions energy: -597.775 where: short stacking energy: -243.088 Base-Backbone interact. energy: -1.128 local terms energy: -271.303138 where: bonds (distance) C4'-P energy: -50.827 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -76.656 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: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -993.053747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.053747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.453747 (E_RNA) where: Base-Base interactions energy: -581.433 where: short stacking energy: -245.037 Base-Backbone interact. energy: -1.009 local terms energy: -272.011704 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -61.042 flat angles C4'-P-C4' energy: -59.397 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -73.147 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: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -963.577258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.577258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.977258 (E_RNA) where: Base-Base interactions energy: -563.812 where: short stacking energy: -227.480 Base-Backbone interact. energy: -2.022 local terms energy: -259.143619 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -65.084 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: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -958.417217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.417217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.417217 (E_RNA) where: Base-Base interactions energy: -547.149 where: short stacking energy: -238.747 Base-Backbone interact. energy: -0.368 local terms energy: -266.899544 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -80.373 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: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -880.768578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.768578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.368578 (E_RNA) where: Base-Base interactions energy: -523.478 where: short stacking energy: -208.372 Base-Backbone interact. energy: 0.405 local terms energy: -217.294794 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -62.084 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: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -824.753460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.753460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.953460 (E_RNA) where: Base-Base interactions energy: -470.058 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.831 local terms energy: -217.064800 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -54.331 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -846.979419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.979419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.379419 (E_RNA) where: Base-Base interactions energy: -478.081 where: short stacking energy: -190.590 Base-Backbone interact. energy: -1.120 local terms energy: -229.178379 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -52.179 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: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -766.785174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.785174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.585174 (E_RNA) where: Base-Base interactions energy: -438.140 where: short stacking energy: -164.468 Base-Backbone interact. energy: 2.096 local terms energy: -197.540968 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -40.590 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: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1034.409967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.409967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.409967 (E_RNA) where: Base-Base interactions energy: -609.428 where: short stacking energy: -257.608 Base-Backbone interact. energy: -2.845 local terms energy: -278.137069 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -79.708 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: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1029.539380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.539380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.539380 (E_RNA) where: Base-Base interactions energy: -603.017 where: short stacking energy: -260.417 Base-Backbone interact. energy: 0.942 local terms energy: -283.464194 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -61.063 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -80.633 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: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1030.022614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.022614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.822614 (E_RNA) where: Base-Base interactions energy: -601.419 where: short stacking energy: -252.124 Base-Backbone interact. energy: -0.532 local terms energy: -285.871728 where: bonds (distance) C4'-P energy: -59.082 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -45.969 tors. eta vs tors. theta energy: -71.821 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: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -988.594187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.594187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.394187 (E_RNA) where: Base-Base interactions energy: -578.681 where: short stacking energy: -252.279 Base-Backbone interact. energy: -1.458 local terms energy: -266.255449 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -57.571 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -71.597 Dist. restrs. and SS energy: -142.200 (S_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: 237 Temperature: 1.100000 Total energy: -949.370355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.370355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.370355 (E_RNA) where: Base-Base interactions energy: -551.399 where: short stacking energy: -224.905 Base-Backbone interact. energy: 1.570 local terms energy: -255.541390 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -56.737 flat angles P-C4'-P energy: -31.518 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: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -946.728692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.728692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.528692 (E_RNA) where: Base-Base interactions energy: -551.543 where: short stacking energy: -244.551 Base-Backbone interact. energy: -0.218 local terms energy: -252.767757 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -74.631 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -905.758813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.758813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.758813 (E_RNA) where: Base-Base interactions energy: -527.220 where: short stacking energy: -229.764 Base-Backbone interact. energy: -1.183 local terms energy: -233.356084 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -61.688 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -885.342084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.342084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.942084 (E_RNA) where: Base-Base interactions energy: -499.913 where: short stacking energy: -218.734 Base-Backbone interact. energy: 4.878 local terms energy: -249.907033 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -66.052 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: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -799.751271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.751271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.351271 (E_RNA) where: Base-Base interactions energy: -444.443 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.676 local terms energy: -214.232074 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: -140.400 (S_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: 237 Temperature: 1.350000 Total energy: -808.501079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.501079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.901079 (E_RNA) where: Base-Base interactions energy: -444.310 where: short stacking energy: -180.333 Base-Backbone interact. energy: -1.508 local terms energy: -224.083219 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -53.984 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1044.793818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.793818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.593818 (E_RNA) where: Base-Base interactions energy: -615.775 where: short stacking energy: -275.735 Base-Backbone interact. energy: 1.957 local terms energy: -288.775757 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -80.556 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1040.181681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.181681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.781681 (E_RNA) where: Base-Base interactions energy: -614.611 where: short stacking energy: -271.460 Base-Backbone interact. energy: -0.074 local terms energy: -285.097082 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -56.799 flat angles C4'-P-C4' energy: -56.457 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -82.674 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1001.328475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.328475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.328475 (E_RNA) where: Base-Base interactions energy: -613.244 where: short stacking energy: -245.515 Base-Backbone interact. energy: -2.284 local terms energy: -241.800271 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -60.253 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: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -998.826708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.826708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.226708 (E_RNA) where: Base-Base interactions energy: -610.272 where: short stacking energy: -247.295 Base-Backbone interact. energy: 0.020 local terms energy: -249.974491 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -73.832 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: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -953.627991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.627991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.627991 (E_RNA) where: Base-Base interactions energy: -558.049 where: short stacking energy: -231.669 Base-Backbone interact. energy: 0.884 local terms energy: -252.462668 where: bonds (distance) C4'-P energy: -54.047 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -62.930 Dist. restrs. and SS energy: -144.000 (S_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: 238 Temperature: 1.150000 Total energy: -909.495069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.495069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.695069 (E_RNA) where: Base-Base interactions energy: -523.823 where: short stacking energy: -211.132 Base-Backbone interact. energy: -0.544 local terms energy: -248.328079 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -57.527 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -910.274080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.274080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.874080 (E_RNA) where: Base-Base interactions energy: -527.683 where: short stacking energy: -219.180 Base-Backbone interact. energy: 0.133 local terms energy: -242.324107 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -58.508 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -61.827 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: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -883.326071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.326071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.126071 (E_RNA) where: Base-Base interactions energy: -514.607 where: short stacking energy: -200.671 Base-Backbone interact. energy: -1.498 local terms energy: -225.020786 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -59.195 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: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -795.188076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.188076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.988076 (E_RNA) where: Base-Base interactions energy: -420.541 where: short stacking energy: -176.812 Base-Backbone interact. energy: 2.848 local terms energy: -235.295070 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -46.546 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: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -776.462238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.462238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.062238 (E_RNA) where: Base-Base interactions energy: -427.685 where: short stacking energy: -178.015 Base-Backbone interact. energy: 1.042 local terms energy: -209.418661 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1063.948037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.948037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.948037 (E_RNA) where: Base-Base interactions energy: -636.276 where: short stacking energy: -265.414 Base-Backbone interact. energy: -0.211 local terms energy: -283.460337 where: bonds (distance) C4'-P energy: -55.400 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -83.374 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1043.740593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.740593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.140593 (E_RNA) where: Base-Base interactions energy: -627.241 where: short stacking energy: -257.159 Base-Backbone interact. energy: 0.845 local terms energy: -278.744328 where: bonds (distance) C4'-P energy: -56.005 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -56.917 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -74.429 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: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1025.161223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.161223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.161223 (E_RNA) where: Base-Base interactions energy: -595.908 where: short stacking energy: -266.625 Base-Backbone interact. energy: -0.934 local terms energy: -284.319343 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -81.516 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: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -979.377901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.377901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.977901 (E_RNA) where: Base-Base interactions energy: -573.299 where: short stacking energy: -241.477 Base-Backbone interact. energy: -0.947 local terms energy: -264.731360 where: bonds (distance) C4'-P energy: -53.218 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -72.949 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: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -968.629397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.629397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.629397 (E_RNA) where: Base-Base interactions energy: -562.389 where: short stacking energy: -235.765 Base-Backbone interact. energy: -0.382 local terms energy: -261.857910 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -76.129 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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -903.930646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.930646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.530646 (E_RNA) where: Base-Base interactions energy: -512.287 where: short stacking energy: -200.684 Base-Backbone interact. energy: -0.516 local terms energy: -250.728203 where: bonds (distance) C4'-P energy: -56.198 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -59.787 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -49.486 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: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -881.750702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.750702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.350702 (E_RNA) where: Base-Base interactions energy: -524.229 where: short stacking energy: -218.306 Base-Backbone interact. energy: 1.467 local terms energy: -218.588681 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -62.754 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -863.381065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.381065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.981065 (E_RNA) where: Base-Base interactions energy: -489.019 where: short stacking energy: -206.080 Base-Backbone interact. energy: 0.250 local terms energy: -234.212540 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -63.026 Dist. restrs. and SS energy: -140.400 (S_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: 239 Temperature: 1.300000 Total energy: -756.214559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.214559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.614559 (E_RNA) where: Base-Base interactions energy: -410.655 where: short stacking energy: -174.198 Base-Backbone interact. energy: 2.211 local terms energy: -218.170534 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -48.667 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: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -770.727377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.727377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.727377 (E_RNA) where: Base-Base interactions energy: -438.629 where: short stacking energy: -177.975 Base-Backbone interact. energy: 0.518 local terms energy: -188.616233 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -45.626 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: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1062.457700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.457700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.257700 (E_RNA) where: Base-Base interactions energy: -636.530 where: short stacking energy: -266.490 Base-Backbone interact. energy: -1.603 local terms energy: -282.125268 where: bonds (distance) C4'-P energy: -53.927 bonds (distance) P-C4' energy: -56.831 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -75.695 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: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1053.475714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.475714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.475714 (E_RNA) where: Base-Base interactions energy: -627.423 where: short stacking energy: -290.125 Base-Backbone interact. energy: -0.927 local terms energy: -281.126306 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -58.678 flat angles C4'-P-C4' energy: -60.527 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -78.073 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1017.335090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.335090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.335090 (E_RNA) where: Base-Base interactions energy: -609.666 where: short stacking energy: -254.250 Base-Backbone interact. energy: -0.705 local terms energy: -262.963943 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -56.202 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -79.560 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: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -988.625857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.625857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.625857 (E_RNA) where: Base-Base interactions energy: -584.174 where: short stacking energy: -261.008 Base-Backbone interact. energy: -0.224 local terms energy: -260.228157 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -41.511 tors. eta vs tors. theta energy: -76.804 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: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -969.174965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.174965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.174965 (E_RNA) where: Base-Base interactions energy: -590.400 where: short stacking energy: -243.035 Base-Backbone interact. energy: -0.196 local terms energy: -234.578040 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -67.027 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: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -890.989861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.989861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.789861 (E_RNA) where: Base-Base interactions energy: -515.037 where: short stacking energy: -216.609 Base-Backbone interact. energy: -0.910 local terms energy: -232.843115 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -65.362 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: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -910.993557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.993557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.593557 (E_RNA) where: Base-Base interactions energy: -522.870 where: short stacking energy: -215.561 Base-Backbone interact. energy: 2.070 local terms energy: -249.793783 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -64.976 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: 240 Temperature: 1.250000 Total energy: -845.897440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.897440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.497440 (E_RNA) where: Base-Base interactions energy: -463.940 where: short stacking energy: -190.272 Base-Backbone interact. energy: -0.286 local terms energy: -241.270769 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -60.859 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -60.402 Dist. restrs. and SS energy: -140.400 (S_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: 240 Temperature: 1.300000 Total energy: -766.295582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.295582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.295582 (E_RNA) where: Base-Base interactions energy: -416.577 where: short stacking energy: -163.522 Base-Backbone interact. energy: 1.453 local terms energy: -207.171866 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -41.540 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: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -746.470126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.470126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.070126 (E_RNA) where: Base-Base interactions energy: -416.947 where: short stacking energy: -164.699 Base-Backbone interact. energy: 0.383 local terms energy: -189.505488 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -37.830 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: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1064.534224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.534224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.534224 (E_RNA) where: Base-Base interactions energy: -637.415 where: short stacking energy: -260.180 Base-Backbone interact. energy: 0.089 local terms energy: -283.207655 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -58.780 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -71.708 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: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1052.968477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.968477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.968477 (E_RNA) where: Base-Base interactions energy: -631.621 where: short stacking energy: -265.869 Base-Backbone interact. energy: -0.372 local terms energy: -276.975407 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -45.816 tors. eta vs tors. theta energy: -80.126 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1021.542345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.542345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.142345 (E_RNA) where: Base-Base interactions energy: -619.250 where: short stacking energy: -257.949 Base-Backbone interact. energy: -0.776 local terms energy: -261.116818 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -72.945 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: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -967.994017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.994017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.794017 (E_RNA) where: Base-Base interactions energy: -553.292 where: short stacking energy: -226.520 Base-Backbone interact. energy: -0.353 local terms energy: -272.149160 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -55.482 flat angles P-C4'-P energy: -45.422 tors. eta vs tors. theta energy: -67.912 Dist. restrs. and SS energy: -142.200 (S_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: 241 Temperature: 1.100000 Total energy: -963.772931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.772931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.372931 (E_RNA) where: Base-Base interactions energy: -557.680 where: short stacking energy: -247.717 Base-Backbone interact. energy: -0.118 local terms energy: -265.574811 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -55.668 flat angles C4'-P-C4' energy: -61.211 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -67.678 Dist. restrs. and SS energy: -140.400 (S_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: 241 Temperature: 1.150000 Total energy: -929.669271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.669271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.069271 (E_RNA) where: Base-Base interactions energy: -537.350 where: short stacking energy: -225.476 Base-Backbone interact. energy: -0.749 local terms energy: -252.970561 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -56.033 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -64.706 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -862.719236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.719236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.719235 (E_RNA) where: Base-Base interactions energy: -484.431 where: short stacking energy: -199.334 Base-Backbone interact. energy: 1.393 local terms energy: -244.681674 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: -135.000 (S_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: 241 Temperature: 1.250000 Total energy: -844.992846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.992846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.192846 (E_RNA) where: Base-Base interactions energy: -476.307 where: short stacking energy: -191.064 Base-Backbone interact. energy: 1.721 local terms energy: -233.606502 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -58.113 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -833.933636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.933636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.733636 (E_RNA) where: Base-Base interactions energy: -466.183 where: short stacking energy: -196.659 Base-Backbone interact. energy: 1.257 local terms energy: -226.807790 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -54.849 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: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -748.539009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.539009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.539009 (E_RNA) where: Base-Base interactions energy: -398.782 where: short stacking energy: -151.674 Base-Backbone interact. energy: -1.932 local terms energy: -203.824415 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1065.766409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.766409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.766409 (E_RNA) where: Base-Base interactions energy: -630.946 where: short stacking energy: -266.656 Base-Backbone interact. energy: -2.344 local terms energy: -288.476622 where: bonds (distance) C4'-P energy: -58.288 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -65.413 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -72.748 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: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1031.721285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.721285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.721285 (E_RNA) where: Base-Base interactions energy: -615.755 where: short stacking energy: -244.853 Base-Backbone interact. energy: -0.914 local terms energy: -271.052292 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -72.957 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: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1035.637407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.637407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.237407 (E_RNA) where: Base-Base interactions energy: -606.538 where: short stacking energy: -250.064 Base-Backbone interact. energy: -1.502 local terms energy: -287.198334 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -57.850 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -83.608 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -990.497782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.497782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.297782 (E_RNA) where: Base-Base interactions energy: -579.734 where: short stacking energy: -256.316 Base-Backbone interact. energy: -0.678 local terms energy: -267.885569 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -80.852 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: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -967.881489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.881489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.481489 (E_RNA) where: Base-Base interactions energy: -574.122 where: short stacking energy: -247.628 Base-Backbone interact. energy: 2.280 local terms energy: -255.638979 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -60.073 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -75.055 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: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -929.763371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.763371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.763371 (E_RNA) where: Base-Base interactions energy: -536.741 where: short stacking energy: -212.397 Base-Backbone interact. energy: -0.199 local terms energy: -248.823832 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -64.537 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -861.248785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.248785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.048785 (E_RNA) where: Base-Base interactions energy: -483.663 where: short stacking energy: -202.580 Base-Backbone interact. energy: -0.852 local terms energy: -234.533622 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -55.873 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -849.138996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.138996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.938996 (E_RNA) where: Base-Base interactions energy: -488.356 where: short stacking energy: -195.360 Base-Backbone interact. energy: 2.158 local terms energy: -220.740909 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -52.102 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: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -830.676609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.676609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.876609 (E_RNA) where: Base-Base interactions energy: -494.446 where: short stacking energy: -201.228 Base-Backbone interact. energy: 1.546 local terms energy: -200.976010 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -719.075325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.075325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.675325 (E_RNA) where: Base-Base interactions energy: -376.887 where: short stacking energy: -146.441 Base-Backbone interact. energy: -1.626 local terms energy: -200.162352 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1058.888879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.888879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.488879 (E_RNA) where: Base-Base interactions energy: -640.622 where: short stacking energy: -275.308 Base-Backbone interact. energy: -1.242 local terms energy: -276.625039 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -60.953 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -79.533 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: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1038.791442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.791442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.591442 (E_RNA) where: Base-Base interactions energy: -606.716 where: short stacking energy: -264.813 Base-Backbone interact. energy: -1.520 local terms energy: -288.355799 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -63.954 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -81.794 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: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1011.976172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.976172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.776172 (E_RNA) where: Base-Base interactions energy: -596.051 where: short stacking energy: -228.034 Base-Backbone interact. energy: 0.062 local terms energy: -273.786813 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -60.071 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: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -964.760318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.760318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.560318 (E_RNA) where: Base-Base interactions energy: -563.991 where: short stacking energy: -233.580 Base-Backbone interact. energy: -1.087 local terms energy: -257.482432 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -64.576 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: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -910.496195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.496195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.896195 (E_RNA) where: Base-Base interactions energy: -535.373 where: short stacking energy: -226.743 Base-Backbone interact. energy: -0.293 local terms energy: -236.229847 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -56.652 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: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -914.806341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.806341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.606341 (E_RNA) where: Base-Base interactions energy: -515.237 where: short stacking energy: -212.095 Base-Backbone interact. energy: 0.565 local terms energy: -257.934017 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -62.041 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: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -886.315303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.315303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.915303 (E_RNA) where: Base-Base interactions energy: -511.960 where: short stacking energy: -207.322 Base-Backbone interact. energy: -1.330 local terms energy: -232.624618 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -61.493 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: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -796.578278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.578278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.578278 (E_RNA) where: Base-Base interactions energy: -441.539 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.613 local terms energy: -219.425926 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -820.282536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.282536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.082536 (E_RNA) where: Base-Base interactions energy: -463.699 where: short stacking energy: -175.568 Base-Backbone interact. energy: -0.823 local terms energy: -213.560522 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -745.579990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.579990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.379990 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -165.651 Base-Backbone interact. energy: 0.903 local terms energy: -180.845697 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -58.692 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -25.850 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: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1052.070955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.070955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.870955 (E_RNA) where: Base-Base interactions energy: -617.594 where: short stacking energy: -261.476 Base-Backbone interact. energy: -0.699 local terms energy: -291.578510 where: bonds (distance) C4'-P energy: -60.348 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -59.030 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -83.300 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: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1054.164380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.164380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.964380 (E_RNA) where: Base-Base interactions energy: -632.037 where: short stacking energy: -273.722 Base-Backbone interact. energy: -3.039 local terms energy: -276.888396 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -77.114 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1020.083110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.083110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.083110 (E_RNA) where: Base-Base interactions energy: -603.985 where: short stacking energy: -261.585 Base-Backbone interact. energy: -1.598 local terms energy: -270.499363 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -61.339 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -79.550 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: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1021.708737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.708737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.108737 (E_RNA) where: Base-Base interactions energy: -612.647 where: short stacking energy: -252.450 Base-Backbone interact. energy: -1.721 local terms energy: -268.741233 where: bonds (distance) C4'-P energy: -52.642 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -76.252 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: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -957.538775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.538775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.538775 (E_RNA) where: Base-Base interactions energy: -563.759 where: short stacking energy: -240.446 Base-Backbone interact. energy: 0.539 local terms energy: -250.318831 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -68.021 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: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -863.759595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.759595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.559595 (E_RNA) where: Base-Base interactions energy: -496.512 where: short stacking energy: -211.594 Base-Backbone interact. energy: 3.161 local terms energy: -228.209120 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -849.727670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.727670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.527670 (E_RNA) where: Base-Base interactions energy: -479.981 where: short stacking energy: -200.885 Base-Backbone interact. energy: -0.729 local terms energy: -226.817156 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -49.875 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: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -805.968161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.968161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.568161 (E_RNA) where: Base-Base interactions energy: -452.474 where: short stacking energy: -184.627 Base-Backbone interact. energy: -0.449 local terms energy: -212.645566 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -45.295 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: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -805.174284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.174284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.774284 (E_RNA) where: Base-Base interactions energy: -448.234 where: short stacking energy: -187.678 Base-Backbone interact. energy: -1.167 local terms energy: -215.373477 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -48.477 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: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -769.939461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.939461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.739461 (E_RNA) where: Base-Base interactions energy: -435.471 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.977 local terms energy: -191.291398 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -39.831 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: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1072.949521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.949521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.949521 (E_RNA) where: Base-Base interactions energy: -636.442 where: short stacking energy: -282.167 Base-Backbone interact. energy: -0.650 local terms energy: -291.857463 where: bonds (distance) C4'-P energy: -58.107 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -85.789 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: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1033.106843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.106843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.906843 (E_RNA) where: Base-Base interactions energy: -614.250 where: short stacking energy: -256.538 Base-Backbone interact. energy: -0.628 local terms energy: -276.028481 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -66.189 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -71.727 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: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1018.529007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.529007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.129007 (E_RNA) where: Base-Base interactions energy: -591.140 where: short stacking energy: -255.674 Base-Backbone interact. energy: -1.068 local terms energy: -285.921151 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -78.052 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: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1000.211697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.211697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.011697 (E_RNA) where: Base-Base interactions energy: -591.511 where: short stacking energy: -251.559 Base-Backbone interact. energy: -1.506 local terms energy: -264.994790 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -71.498 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: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -974.503482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.503482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.103482 (E_RNA) where: Base-Base interactions energy: -562.629 where: short stacking energy: -236.701 Base-Backbone interact. energy: -0.494 local terms energy: -270.980826 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -72.456 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: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -884.227524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.227524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.227524 (E_RNA) where: Base-Base interactions energy: -495.478 where: short stacking energy: -211.623 Base-Backbone interact. energy: 2.418 local terms energy: -247.168187 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -60.469 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: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -869.738154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.738154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.738154 (E_RNA) where: Base-Base interactions energy: -493.116 where: short stacking energy: -227.441 Base-Backbone interact. energy: -1.479 local terms energy: -231.142619 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -65.052 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: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -813.660886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.660886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.660886 (E_RNA) where: Base-Base interactions energy: -471.032 where: short stacking energy: -197.593 Base-Backbone interact. energy: 0.644 local terms energy: -199.273101 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -786.473755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.473755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.473755 (E_RNA) where: Base-Base interactions energy: -447.769 where: short stacking energy: -178.228 Base-Backbone interact. energy: -0.879 local terms energy: -193.825207 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -38.996 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: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -771.203372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.203372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.003372 (E_RNA) where: Base-Base interactions energy: -427.346 where: short stacking energy: -179.153 Base-Backbone interact. energy: -0.265 local terms energy: -210.392361 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1066.667491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.667491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.467491 (E_RNA) where: Base-Base interactions energy: -630.933 where: short stacking energy: -266.957 Base-Backbone interact. energy: -0.272 local terms energy: -293.262008 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -85.708 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: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1044.221083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.221083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.821083 (E_RNA) where: Base-Base interactions energy: -623.798 where: short stacking energy: -253.050 Base-Backbone interact. energy: -1.155 local terms energy: -278.868445 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -75.844 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1022.373422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.373422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.373422 (E_RNA) where: Base-Base interactions energy: -610.489 where: short stacking energy: -259.145 Base-Backbone interact. energy: -1.166 local terms energy: -266.718062 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -62.962 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -84.444 Dist. restrs. and SS energy: -144.000 (S_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: 246 Temperature: 1.050000 Total energy: -1023.016442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.016442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.016442 (E_RNA) where: Base-Base interactions energy: -585.819 where: short stacking energy: -246.856 Base-Backbone interact. energy: -1.033 local terms energy: -292.164538 where: bonds (distance) C4'-P energy: -61.765 bonds (distance) P-C4' energy: -57.651 flat angles C4'-P-C4' energy: -61.439 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -71.890 Dist. restrs. and SS energy: -144.000 (S_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: 246 Temperature: 1.100000 Total energy: -973.965872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.965872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.565872 (E_RNA) where: Base-Base interactions energy: -582.552 where: short stacking energy: -234.373 Base-Backbone interact. energy: -0.303 local terms energy: -250.711614 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -79.852 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: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -899.697005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.697005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.697005 (E_RNA) where: Base-Base interactions energy: -490.239 where: short stacking energy: -200.201 Base-Backbone interact. energy: 0.229 local terms energy: -265.687026 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -67.415 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: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -877.338744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.338744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.338744 (E_RNA) where: Base-Base interactions energy: -510.125 where: short stacking energy: -196.318 Base-Backbone interact. energy: -1.335 local terms energy: -221.878918 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -55.213 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: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -826.999331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.999331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.399331 (E_RNA) where: Base-Base interactions energy: -484.936 where: short stacking energy: -204.282 Base-Backbone interact. energy: -2.686 local terms energy: -200.777711 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -841.104226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.104226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.904226 (E_RNA) where: Base-Base interactions energy: -489.967 where: short stacking energy: -198.258 Base-Backbone interact. energy: -0.899 local terms energy: -208.038934 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -45.761 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: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -787.394905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.394905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.394905 (E_RNA) where: Base-Base interactions energy: -439.015 where: short stacking energy: -174.106 Base-Backbone interact. energy: -0.723 local terms energy: -203.656964 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -44.998 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: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1063.514262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.514262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.514262 (E_RNA) where: Base-Base interactions energy: -627.283 where: short stacking energy: -266.028 Base-Backbone interact. energy: -0.425 local terms energy: -291.806277 where: bonds (distance) C4'-P energy: -57.964 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -75.442 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: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1054.693332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.693332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.493332 (E_RNA) where: Base-Base interactions energy: -610.880 where: short stacking energy: -274.766 Base-Backbone interact. energy: -0.159 local terms energy: -301.455082 where: bonds (distance) C4'-P energy: -56.936 bonds (distance) P-C4' energy: -58.688 flat angles C4'-P-C4' energy: -64.251 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -80.258 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1035.536022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.536022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.136022 (E_RNA) where: Base-Base interactions energy: -621.531 where: short stacking energy: -268.443 Base-Backbone interact. energy: 2.592 local terms energy: -276.197153 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -77.173 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -997.181442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.181442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.981442 (E_RNA) where: Base-Base interactions energy: -591.231 where: short stacking energy: -241.737 Base-Backbone interact. energy: -0.982 local terms energy: -262.768186 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -59.916 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -78.304 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -991.407133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.407133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.007133 (E_RNA) where: Base-Base interactions energy: -599.252 where: short stacking energy: -251.470 Base-Backbone interact. energy: -1.524 local terms energy: -250.231488 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -30.766 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: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -902.761349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.761349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.761349 (E_RNA) where: Base-Base interactions energy: -519.524 where: short stacking energy: -204.080 Base-Backbone interact. energy: -1.621 local terms energy: -237.615842 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -60.087 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: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -924.669644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.669644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.069644 (E_RNA) where: Base-Base interactions energy: -543.435 where: short stacking energy: -217.898 Base-Backbone interact. energy: -2.068 local terms energy: -240.567165 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -54.715 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -59.746 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: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -873.877879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.877879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.277879 (E_RNA) where: Base-Base interactions energy: -509.655 where: short stacking energy: -217.826 Base-Backbone interact. energy: -0.093 local terms energy: -225.529210 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -60.897 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: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -843.527841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.527841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.127841 (E_RNA) where: Base-Base interactions energy: -471.061 where: short stacking energy: -183.701 Base-Backbone interact. energy: -1.212 local terms energy: -230.854971 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -55.110 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -781.476139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.476139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.276139 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -188.141 Base-Backbone interact. energy: 1.389 local terms energy: -203.239578 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: -142.200 (S_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: 248 Temperature: 0.900000 Total energy: -1077.633896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.633896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.633896 (E_RNA) where: Base-Base interactions energy: -632.986 where: short stacking energy: -276.908 Base-Backbone interact. energy: -1.763 local terms energy: -298.884879 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -57.642 flat angles C4'-P-C4' energy: -63.027 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -86.014 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: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1026.084524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.084524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.084524 (E_RNA) where: Base-Base interactions energy: -599.479 where: short stacking energy: -247.501 Base-Backbone interact. energy: 0.369 local terms energy: -282.975262 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -78.552 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: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1029.310371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.310371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.310371 (E_RNA) where: Base-Base interactions energy: -600.502 where: short stacking energy: -245.278 Base-Backbone interact. energy: -0.733 local terms energy: -284.075816 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -46.199 tors. eta vs tors. theta energy: -77.017 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1013.223000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.223000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.223000 (E_RNA) where: Base-Base interactions energy: -596.814 where: short stacking energy: -250.202 Base-Backbone interact. energy: 4.159 local terms energy: -276.567328 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -66.248 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -79.682 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: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -981.710286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.710286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.710286 (E_RNA) where: Base-Base interactions energy: -576.221 where: short stacking energy: -235.213 Base-Backbone interact. energy: -0.985 local terms energy: -260.504206 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -72.928 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: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -904.910028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.910028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.710028 (E_RNA) where: Base-Base interactions energy: -527.779 where: short stacking energy: -222.109 Base-Backbone interact. energy: -1.693 local terms energy: -233.237802 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -60.635 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: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -864.205556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.205556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.205556 (E_RNA) where: Base-Base interactions energy: -495.266 where: short stacking energy: -209.190 Base-Backbone interact. energy: -1.910 local terms energy: -232.029200 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -60.449 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -828.283490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.283490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.083490 (E_RNA) where: Base-Base interactions energy: -465.520 where: short stacking energy: -178.464 Base-Backbone interact. energy: -1.834 local terms energy: -218.730211 where: bonds (distance) C4'-P energy: -58.006 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -852.656075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.656075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.656074 (E_RNA) where: Base-Base interactions energy: -481.398 where: short stacking energy: -186.090 Base-Backbone interact. energy: -1.810 local terms energy: -225.448024 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: -144.000 (S_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: 248 Temperature: 1.350000 Total energy: -790.442378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.442378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.642378 (E_RNA) where: Base-Base interactions energy: -437.934 where: short stacking energy: -182.156 Base-Backbone interact. energy: -1.223 local terms energy: -214.485718 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -53.935 Dist. restrs. and SS energy: -136.800 (S_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: 249 Temperature: 0.900000 Total energy: -1077.525983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.525983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.325983 (E_RNA) where: Base-Base interactions energy: -635.183 where: short stacking energy: -289.662 Base-Backbone interact. energy: 0.001 local terms energy: -300.143346 where: bonds (distance) C4'-P energy: -57.175 bonds (distance) P-C4' energy: -57.696 flat angles C4'-P-C4' energy: -61.166 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -82.310 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: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1060.861957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.861957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.661957 (E_RNA) where: Base-Base interactions energy: -636.417 where: short stacking energy: -264.951 Base-Backbone interact. energy: 1.715 local terms energy: -283.959727 where: bonds (distance) C4'-P energy: -60.808 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -58.480 flat angles P-C4'-P energy: -40.074 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: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1013.723357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.723357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.523357 (E_RNA) where: Base-Base interactions energy: -585.826 where: short stacking energy: -245.108 Base-Backbone interact. energy: -1.074 local terms energy: -284.623963 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -54.758 flat angles C4'-P-C4' energy: -58.240 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -71.325 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: 249 Temperature: 1.050000 Total energy: -979.771410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.771410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.571410 (E_RNA) where: Base-Base interactions energy: -582.368 where: short stacking energy: -246.459 Base-Backbone interact. energy: 0.381 local terms energy: -255.584276 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -67.003 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: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -982.494845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.494845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.294845 (E_RNA) where: Base-Base interactions energy: -567.289 where: short stacking energy: -228.811 Base-Backbone interact. energy: 0.051 local terms energy: -273.056269 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -58.991 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -77.855 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: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -912.838214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.838214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.838214 (E_RNA) where: Base-Base interactions energy: -532.547 where: short stacking energy: -214.443 Base-Backbone interact. energy: -1.371 local terms energy: -234.920610 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -65.374 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -871.952960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.952960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.752960 (E_RNA) where: Base-Base interactions energy: -500.673 where: short stacking energy: -199.434 Base-Backbone interact. energy: -1.568 local terms energy: -227.511882 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -58.763 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -859.567374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.567374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.167374 (E_RNA) where: Base-Base interactions energy: -491.817 where: short stacking energy: -195.388 Base-Backbone interact. energy: -0.235 local terms energy: -227.115479 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -60.144 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: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -782.944707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.944707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.144707 (E_RNA) where: Base-Base interactions energy: -431.930 where: short stacking energy: -168.574 Base-Backbone interact. energy: -1.160 local terms energy: -213.054301 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: -136.800 (S_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: 249 Temperature: 1.350000 Total energy: -801.045679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.045679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.045679 (E_RNA) where: Base-Base interactions energy: -465.853 where: short stacking energy: -178.517 Base-Backbone interact. energy: -0.020 local terms energy: -191.173105 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1063.467215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.467215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.267215 (E_RNA) where: Base-Base interactions energy: -639.843 where: short stacking energy: -278.841 Base-Backbone interact. energy: -1.200 local terms energy: -280.224323 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -55.968 flat angles C4'-P-C4' energy: -58.584 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -86.195 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: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1035.687090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.687090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.687090 (E_RNA) where: Base-Base interactions energy: -610.551 where: short stacking energy: -256.231 Base-Backbone interact. energy: -1.747 local terms energy: -279.389740 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -65.515 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -65.470 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: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1007.798446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.798446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.798446 (E_RNA) where: Base-Base interactions energy: -581.375 where: short stacking energy: -232.293 Base-Backbone interact. energy: -1.331 local terms energy: -281.092379 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -77.220 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -962.573476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.573476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.773476 (E_RNA) where: Base-Base interactions energy: -565.715 where: short stacking energy: -223.350 Base-Backbone interact. energy: 3.637 local terms energy: -263.695083 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -939.769128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.769128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.769128 (E_RNA) where: Base-Base interactions energy: -549.124 where: short stacking energy: -231.765 Base-Backbone interact. energy: -0.387 local terms energy: -246.258047 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -67.999 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: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -904.285500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.285500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.285500 (E_RNA) where: Base-Base interactions energy: -516.732 where: short stacking energy: -217.599 Base-Backbone interact. energy: 2.687 local terms energy: -246.239897 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -72.670 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: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -864.087507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.087507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.087507 (E_RNA) where: Base-Base interactions energy: -511.869 where: short stacking energy: -194.610 Base-Backbone interact. energy: -0.938 local terms energy: -207.279871 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -45.961 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: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -810.682762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.682762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.682762 (E_RNA) where: Base-Base interactions energy: -439.793 where: short stacking energy: -178.591 Base-Backbone interact. energy: -1.168 local terms energy: -225.722482 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -54.315 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: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -795.719731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.719731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.519731 (E_RNA) where: Base-Base interactions energy: -457.864 where: short stacking energy: -173.850 Base-Backbone interact. energy: -2.515 local terms energy: -193.139899 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -44.122 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: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -791.497805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.497805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.897805 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -185.071 Base-Backbone interact. energy: 0.208 local terms energy: -220.678884 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -56.387 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -55.754 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: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1077.552660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.552660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.552660 (E_RNA) where: Base-Base interactions energy: -646.379 where: short stacking energy: -266.269 Base-Backbone interact. energy: 2.142 local terms energy: -289.316028 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -63.845 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -83.421 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: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1032.623298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.623298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.623298 (E_RNA) where: Base-Base interactions energy: -627.504 where: short stacking energy: -259.377 Base-Backbone interact. energy: -0.685 local terms energy: -260.434478 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -72.727 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: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1021.619654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.619654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.419654 (E_RNA) where: Base-Base interactions energy: -610.050 where: short stacking energy: -269.329 Base-Backbone interact. energy: -0.294 local terms energy: -269.075452 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -78.033 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: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -975.858462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.858462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.858462 (E_RNA) where: Base-Base interactions energy: -560.124 where: short stacking energy: -224.678 Base-Backbone interact. energy: -0.499 local terms energy: -271.235545 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -59.414 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -71.997 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: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -940.740655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.740655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.340655 (E_RNA) where: Base-Base interactions energy: -535.421 where: short stacking energy: -234.759 Base-Backbone interact. energy: -0.900 local terms energy: -264.019764 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -57.665 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -74.594 Dist. restrs. and SS energy: -140.400 (S_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: 251 Temperature: 1.150000 Total energy: -896.659047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.659047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.259047 (E_RNA) where: Base-Base interactions energy: -516.548 where: short stacking energy: -212.355 Base-Backbone interact. energy: -2.927 local terms energy: -236.783264 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -61.684 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -904.775244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.775244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.575244 (E_RNA) where: Base-Base interactions energy: -517.573 where: short stacking energy: -221.105 Base-Backbone interact. energy: 0.488 local terms energy: -245.490225 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -66.040 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: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -802.530787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.530787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.930787 (E_RNA) where: Base-Base interactions energy: -458.927 where: short stacking energy: -180.552 Base-Backbone interact. energy: -1.079 local terms energy: -203.924294 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -47.881 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: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -802.990884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.990884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.990884 (E_RNA) where: Base-Base interactions energy: -458.768 where: short stacking energy: -193.298 Base-Backbone interact. energy: -1.065 local terms energy: -199.157806 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -52.276 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: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -762.647626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.647626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.847626 (E_RNA) where: Base-Base interactions energy: -409.887 where: short stacking energy: -165.745 Base-Backbone interact. energy: -1.072 local terms energy: -214.889288 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -43.410 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)